Molecule SMILES: CC(=O)C1C2N1CC2=O
Rotational constants A, B, C (GHz): 2.79563, 1.2876, 1.23659
Dipole moment mu (Debye): 3.2248
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1090.3685
Zero-point vibrational energy (Hartree): 0.12214
Internal energy at 0 K (Hartree): -437.866166
Internal energy at 298.15 K (Hartree): -437.857743
Enthalpy at 298.15 K (Hartree): -437.856798
Free energy at 298.15 K (Hartree): -437.900619
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1613.0771454361
Atomization energy at 298.15 K (kcal/mol): -1622.012246087
Atomization enthalpy at 298.15 K (kcal/mol): -1630.901538581
Atomization free energy at 298.15 K (kcal/mol): -1504.9341269031