Molecule SMILES: CC1C2C[NH2+]C12C([O-])=O
Rotational constants A, B, C (GHz): 2.65388, 1.4056, 1.12896
Dipole moment mu (Debye): 5.0236
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1127.467
Zero-point vibrational energy (Hartree): 0.148516
Internal energy at 0 K (Hartree): -439.086025
Internal energy at 298.15 K (Hartree): -439.077712
Enthalpy at 298.15 K (Hartree): -439.076768
Free energy at 298.15 K (Hartree): -439.119014
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1750.6980267531
Atomization energy at 298.15 K (kcal/mol): -1761.4792588821
Atomization enthalpy at 298.15 K (kcal/mol): -1771.555170895
Atomization free energy at 298.15 K (kcal/mol): -1628.265373272