Molecule SMILES: CC1NC(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.61523, 1.30164, 1.05623
Dipole moment mu (Debye): 2.2722
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1179.7144
Zero-point vibrational energy (Hartree): 0.146497
Internal energy at 0 K (Hartree): -439.11805
Internal energy at 298.15 K (Hartree): -439.109197
Enthalpy at 298.15 K (Hartree): -439.108252
Free energy at 298.15 K (Hartree): -439.152242
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1770.794002478
Atomization energy at 298.15 K (kcal/mol): -1781.236379747
Atomization enthalpy at 298.15 K (kcal/mol): -1791.311664251
Atomization free energy at 298.15 K (kcal/mol): -1649.116242324