Molecule SMILES: OCC1C2C(CN12)C=O
Rotational constants A, B, C (GHz): 4.10618, 0.90092, 0.87816
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1349.742
Zero-point vibrational energy (Hartree): 0.146874
Internal energy at 0 K (Hartree): -439.028185
Internal energy at 298.15 K (Hartree): -439.019438
Enthalpy at 298.15 K (Hartree): -439.018493
Free energy at 298.15 K (Hartree): -439.062416
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1714.4029061931
Atomization energy at 298.15 K (kcal/mol): -1724.9117994161
Atomization enthalpy at 298.15 K (kcal/mol): -1734.98708392
Atomization free energy at 298.15 K (kcal/mol): -1592.7496188901