Molecule SMILES: OC12CC1C1OC=NC21
Rotational constants A, B, C (GHz): 3.51446, 1.5923, 1.39285
Dipole moment mu (Debye): 1.0857
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 928.753
Zero-point vibrational energy (Hartree): 0.125848
Internal energy at 0 K (Hartree): -437.857866
Internal energy at 298.15 K (Hartree): -437.850996
Enthalpy at 298.15 K (Hartree): -437.850052
Free energy at 298.15 K (Hartree): -437.888883
Heat capacity at 298.15 K (cal/mol K): 27.574
Atomization energy at 0 K (kcal/mol): -1607.8688207361
Atomization energy at 298.15 K (kcal/mol): -1617.778442864
Atomization enthalpy at 298.15 K (kcal/mol): -1626.668362867
Atomization free energy at 298.15 K (kcal/mol): -1497.569681279