Molecule SMILES: CC1C2OC=NC1C2=O
Rotational constants A, B, C (GHz): 2.58595, 1.7622, 1.55612
Dipole moment mu (Debye): 3.0135
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 923.7454
Zero-point vibrational energy (Hartree): 0.125266
Internal energy at 0 K (Hartree): -437.882985
Internal energy at 298.15 K (Hartree): -437.875595
Enthalpy at 298.15 K (Hartree): -437.874651
Free energy at 298.15 K (Hartree): -437.914692
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1623.6312193071
Atomization energy at 298.15 K (kcal/mol): -1633.214536755
Atomization enthalpy at 298.15 K (kcal/mol): -1642.104456758
Atomization free energy at 298.15 K (kcal/mol): -1513.76506106