Molecule SMILES: C1CN1CCC(=O)C=O
Rotational constants A, B, C (GHz): 3.9337, 0.72305, 0.63653
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1708.129
Zero-point vibrational energy (Hartree): 0.144689
Internal energy at 0 K (Hartree): -439.067453
Internal energy at 298.15 K (Hartree): -439.057897
Enthalpy at 298.15 K (Hartree): -439.056953
Free energy at 298.15 K (Hartree): -439.103842
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1739.0439296051
Atomization energy at 298.15 K (kcal/mol): -1749.045168047
Atomization enthalpy at 298.15 K (kcal/mol): -1759.12108006
Atomization free energy at 298.15 K (kcal/mol): -1618.744806724