Molecule SMILES: O=CC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.17362, 1.87492, 1.69231
Dipole moment mu (Debye): 3.8041
Isotropic polarizability alpha (Bohr^3): 51.87
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 717.5531
Zero-point vibrational energy (Hartree): 0.089433
Internal energy at 0 K (Hartree): -360.538828
Internal energy at 298.15 K (Hartree): -360.532323
Enthalpy at 298.15 K (Hartree): -360.531379
Free energy at 298.15 K (Hartree): -360.569716
Heat capacity at 298.15 K (cal/mol K): 22.661
Atomization energy at 0 K (kcal/mol): -1215.7083262041
Atomization energy at 298.15 K (kcal/mol): -1222.291523123
Atomization enthalpy at 298.15 K (kcal/mol): -1228.810714124
Atomization free energy at 298.15 K (kcal/mol): -1136.953436668