Molecule SMILES: C1CC2OC=NC3C1C23
Rotational constants A, B, C (GHz): 2.59422, 2.16723, 1.66171
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 875.5161
Zero-point vibrational energy (Hartree): 0.152309
Internal energy at 0 K (Hartree): -401.961333
Internal energy at 298.15 K (Hartree): -401.954989
Enthalpy at 298.15 K (Hartree): -401.954045
Free energy at 298.15 K (Hartree): -401.99189
Heat capacity at 298.15 K (cal/mol K): 26.481
Atomization energy at 0 K (kcal/mol): -1809.1285272881
Atomization energy at 298.15 K (kcal/mol): -1821.145952147
Atomization enthalpy at 298.15 K (kcal/mol): -1831.22186416
Atomization free energy at 298.15 K (kcal/mol): -1685.425795591