Molecule SMILES: O=CC12CN1CCC2=O
Rotational constants A, B, C (GHz): 2.57366, 1.66662, 1.18673
Dipole moment mu (Debye): 4.8263
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1033.2905
Zero-point vibrational energy (Hartree): 0.123673
Internal energy at 0 K (Hartree): -437.888874
Internal energy at 298.15 K (Hartree): -437.880955
Enthalpy at 298.15 K (Hartree): -437.880011
Free energy at 298.15 K (Hartree): -437.921855
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1627.326619808
Atomization energy at 298.15 K (kcal/mol): -1636.577984995
Atomization enthalpy at 298.15 K (kcal/mol): -1645.467904998
Atomization free energy at 298.15 K (kcal/mol): -1518.259908027