Molecule SMILES: CC1C2CC1([NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 2.50682, 1.5367, 1.16698
Dipole moment mu (Debye): 10.1068
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1091.3217
Zero-point vibrational energy (Hartree): 0.148042
Internal energy at 0 K (Hartree): -439.020617
Internal energy at 298.15 K (Hartree): -439.012113
Enthalpy at 298.15 K (Hartree): -439.011169
Free energy at 298.15 K (Hartree): -439.054575
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1709.6539180811
Atomization energy at 298.15 K (kcal/mol): -1720.3152959911
Atomization enthalpy at 298.15 K (kcal/mol): -1730.391208004
Atomization free energy at 298.15 K (kcal/mol): -1587.829320821