Molecule SMILES: COC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.4388, 1.863, 1.26849
Dipole moment mu (Debye): 3.767
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 930.3352
Zero-point vibrational energy (Hartree): 0.118613
Internal energy at 0 K (Hartree): -399.819394
Internal energy at 298.15 K (Hartree): -399.811688
Enthalpy at 298.15 K (Hartree): -399.810743
Free energy at 298.15 K (Hartree): -399.851859
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1487.575345436
Atomization energy at 298.15 K (kcal/mol): -1496.0711897871
Atomization enthalpy at 298.15 K (kcal/mol): -1504.368113785
Atomization free energy at 298.15 K (kcal/mol): -1387.3119574161