Molecule SMILES: O=C1CC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.35856, 1.90245, 1.1639
Dipole moment mu (Debye): 2.5835
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1018.4353
Zero-point vibrational energy (Hartree): 0.12542
Internal energy at 0 K (Hartree): -437.922339
Internal energy at 298.15 K (Hartree): -437.914992
Enthalpy at 298.15 K (Hartree): -437.914048
Free energy at 298.15 K (Hartree): -437.954564
Heat capacity at 298.15 K (cal/mol K): 27.78
Atomization energy at 0 K (kcal/mol): -1648.3262084931
Atomization energy at 298.15 K (kcal/mol): -1657.936508828
Atomization enthalpy at 298.15 K (kcal/mol): -1666.826428831
Atomization free energy at 298.15 K (kcal/mol): -1538.7850999081