Molecule SMILES: NC(=O)C1CCC1C=O
Rotational constants A, B, C (GHz): 1.98289, 1.74281, 1.05695
Dipole moment mu (Debye): 3.0124
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1140.4438
Zero-point vibrational energy (Hartree): 0.147403
Internal energy at 0 K (Hartree): -439.118223
Internal energy at 298.15 K (Hartree): -439.109437
Enthalpy at 298.15 K (Hartree): -439.108492
Free energy at 298.15 K (Hartree): -439.152534
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1770.902561535
Atomization energy at 298.15 K (kcal/mol): -1781.386981907
Atomization enthalpy at 298.15 K (kcal/mol): -1791.462266411
Atomization free energy at 298.15 K (kcal/mol): -1649.2994749521