Molecule SMILES: CC1NC2C(OC12)C=O
Rotational constants A, B, C (GHz): 4.23903, 1.09691, 0.99569
Dipole moment mu (Debye): 3.7462
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1215.8389
Zero-point vibrational energy (Hartree): 0.146618
Internal energy at 0 K (Hartree): -439.040425
Internal energy at 298.15 K (Hartree): -439.032054
Enthalpy at 298.15 K (Hartree): -439.03111
Free energy at 298.15 K (Hartree): -439.073871
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1722.0836163531
Atomization energy at 298.15 K (kcal/mol): -1732.8284529601
Atomization enthalpy at 298.15 K (kcal/mol): -1742.904364973
Atomization free energy at 298.15 K (kcal/mol): -1599.937734485