Molecule SMILES: OC1C2CC1OC=NC2
Rotational constants A, B, C (GHz): 2.78135, 1.62835, 1.33524
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 995.7488
Zero-point vibrational energy (Hartree): 0.149626
Internal energy at 0 K (Hartree): -439.073477
Internal energy at 298.15 K (Hartree): -439.066026
Enthalpy at 298.15 K (Hartree): -439.065082
Free energy at 298.15 K (Hartree): -439.105053
Heat capacity at 298.15 K (cal/mol K): 29.63
Atomization energy at 0 K (kcal/mol): -1742.8240438211
Atomization energy at 298.15 K (kcal/mol): -1754.1461887081
Atomization enthalpy at 298.15 K (kcal/mol): -1764.222100721
Atomization free energy at 298.15 K (kcal/mol): -1619.5047201231