Molecule SMILES: CC1NC1(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.18041, 1.43438, 1.00923
Dipole moment mu (Debye): 2.9363
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1247.6748
Zero-point vibrational energy (Hartree): 0.16948
Internal energy at 0 K (Hartree): -403.121488
Internal energy at 298.15 K (Hartree): -403.112127
Enthalpy at 298.15 K (Hartree): -403.111183
Free energy at 298.15 K (Hartree): -403.155893
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -1909.284611269
Atomization energy at 298.15 K (kcal/mol): -1921.185946963
Atomization enthalpy at 298.15 K (kcal/mol): -1932.447850986
Atomization free energy at 298.15 K (kcal/mol): -1774.625572432