Molecule SMILES: COC1CC=CNC1=O
Rotational constants A, B, C (GHz): 2.36558, 1.61154, 1.17237
Dipole moment mu (Debye): 2.0605
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1098.0837
Zero-point vibrational energy (Hartree): 0.14852
Internal energy at 0 K (Hartree): -439.12014
Internal energy at 298.15 K (Hartree): -439.111558
Enthalpy at 298.15 K (Hartree): -439.110614
Free energy at 298.15 K (Hartree): -439.153603
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1772.1054962881
Atomization energy at 298.15 K (kcal/mol): -1782.717928496
Atomization enthalpy at 298.15 K (kcal/mol): -1792.793840509
Atomization free energy at 298.15 K (kcal/mol): -1649.9702820731