Molecule SMILES: [O-]C(=O)C1C2CC[NH2+]C12
Rotational constants A, B, C (GHz): 3.08797, 1.35679, 1.25369
Dipole moment mu (Debye): 6.5506
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1059.7851
Zero-point vibrational energy (Hartree): 0.150753
Internal energy at 0 K (Hartree): -439.109756
Internal energy at 298.15 K (Hartree): -439.102386
Enthalpy at 298.15 K (Hartree): -439.101442
Free energy at 298.15 K (Hartree): -439.141834
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1765.5894428321
Atomization energy at 298.15 K (kcal/mol): -1776.962415948
Atomization enthalpy at 298.15 K (kcal/mol): -1787.038327961
Atomization free energy at 298.15 K (kcal/mol): -1642.5851286521