Molecule SMILES: OC1C2C1C1NC2C1=O
Rotational constants A, B, C (GHz): 3.13533, 1.47729, 1.26572
Dipole moment mu (Debye): 3.1252
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 998.0882
Zero-point vibrational energy (Hartree): 0.12521
Internal energy at 0 K (Hartree): -437.827174
Internal energy at 298.15 K (Hartree): -437.820105
Enthalpy at 298.15 K (Hartree): -437.819161
Free energy at 298.15 K (Hartree): -437.858432
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1588.6093145081
Atomization energy at 298.15 K (kcal/mol): -1598.394062345
Atomization enthalpy at 298.15 K (kcal/mol): -1607.283982348
Atomization free energy at 298.15 K (kcal/mol): -1478.4614047201