Molecule SMILES: CC1(CNC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.60243, 1.27436, 1.15814
Dipole moment mu (Debye): 3.8015
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1143.2494
Zero-point vibrational energy (Hartree): 0.147246
Internal energy at 0 K (Hartree): -439.146514
Internal energy at 298.15 K (Hartree): -439.137695
Enthalpy at 298.15 K (Hartree): -439.136751
Free energy at 298.15 K (Hartree): -439.180434
Heat capacity at 298.15 K (cal/mol K): 32.469
Atomization energy at 0 K (kcal/mol): -1788.6554186541
Atomization energy at 298.15 K (kcal/mol): -1799.119131229
Atomization enthalpy at 298.15 K (kcal/mol): -1809.195043242
Atomization free energy at 298.15 K (kcal/mol): -1666.806976052