Molecule SMILES: COC1CC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.56733, 1.29496, 0.89135
Dipole moment mu (Debye): 5.2485
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1277.3646
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -439.121989
Internal energy at 298.15 K (Hartree): -439.11315
Enthalpy at 298.15 K (Hartree): -439.112206
Free energy at 298.15 K (Hartree): -439.155687
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1773.2657604291
Atomization energy at 298.15 K (kcal/mol): -1783.7169228241
Atomization enthalpy at 298.15 K (kcal/mol): -1793.792834837
Atomization free energy at 298.15 K (kcal/mol): -1651.278010829