Molecule SMILES: OC1C2C3CN2C3C1=O
Rotational constants A, B, C (GHz): 3.0472, 1.70816, 1.31522
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 954.7073
Zero-point vibrational energy (Hartree): 0.125796
Internal energy at 0 K (Hartree): -437.820868
Internal energy at 298.15 K (Hartree): -437.813978
Enthalpy at 298.15 K (Hartree): -437.813034
Free energy at 298.15 K (Hartree): -437.852297
Heat capacity at 298.15 K (cal/mol K): 27.228
Atomization energy at 0 K (kcal/mol): -1584.6522427541
Atomization energy at 298.15 K (kcal/mol): -1594.549314702
Atomization enthalpy at 298.15 K (kcal/mol): -1603.439234705
Atomization free energy at 298.15 K (kcal/mol): -1474.6116370051