Molecule SMILES: OC12CC1OC=NC2
Rotational constants A, B, C (GHz): 3.66724, 2.14364, 1.6423
Dipole moment mu (Debye): 2.0694
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 785.438
Zero-point vibrational energy (Hartree): 0.119851
Internal energy at 0 K (Hartree): -399.785645
Internal energy at 298.15 K (Hartree): -399.778888
Enthalpy at 298.15 K (Hartree): -399.777944
Free energy at 298.15 K (Hartree): -399.816335
Heat capacity at 298.15 K (cal/mol K): 26.212
Atomization energy at 0 K (kcal/mol): -1466.397544195
Atomization energy at 298.15 K (kcal/mol): -1475.4888945871
Atomization enthalpy at 298.15 K (kcal/mol): -1483.786446094
Atomization free energy at 298.15 K (kcal/mol): -1365.0203277