Molecule SMILES: OCCC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.08797, 1.05481, 0.86603
Dipole moment mu (Debye): 3.1565
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1335.1659
Zero-point vibrational energy (Hartree): 0.146566
Internal energy at 0 K (Hartree): -439.04919
Internal energy at 298.15 K (Hartree): -439.040227
Enthalpy at 298.15 K (Hartree): -439.039283
Free energy at 298.15 K (Hartree): -439.083605
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1727.5837327381
Atomization energy at 298.15 K (kcal/mol): -1737.9570840171
Atomization enthalpy at 298.15 K (kcal/mol): -1748.03299603
Atomization free energy at 298.15 K (kcal/mol): -1606.045907091