Molecule SMILES: O=CCC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.10673, 1.17082, 0.94793
Dipole moment mu (Debye): 3.8221
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1211.4999
Zero-point vibrational energy (Hartree): 0.122294
Internal energy at 0 K (Hartree): -437.860749
Internal energy at 298.15 K (Hartree): -437.852264
Enthalpy at 298.15 K (Hartree): -437.85132
Free energy at 298.15 K (Hartree): -437.89532
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1609.677929183
Atomization energy at 298.15 K (kcal/mol): -1618.574124276
Atomization enthalpy at 298.15 K (kcal/mol): -1627.464044279
Atomization free energy at 298.15 K (kcal/mol): -1501.608956712