Molecule SMILES: COC(=O)N1CCC=C1
Rotational constants A, B, C (GHz): 4.19933, 1.06528, 0.86339
Dipole moment mu (Debye): 1.8586
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1331.4428
Zero-point vibrational energy (Hartree): 0.148137
Internal energy at 0 K (Hartree): -439.137126
Internal energy at 298.15 K (Hartree): -439.128028
Enthalpy at 298.15 K (Hartree): -439.127084
Free energy at 298.15 K (Hartree): -439.172182
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1782.7643641621
Atomization energy at 298.15 K (kcal/mol): -1793.053001726
Atomization enthalpy at 298.15 K (kcal/mol): -1803.128913739
Atomization free energy at 298.15 K (kcal/mol): -1661.6287717841