Molecule SMILES: COC=NC1C2CC1O2
Rotational constants A, B, C (GHz): 6.37301, 0.70331, 0.68241
Dipole moment mu (Debye): 3.5432
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1664.3014
Zero-point vibrational energy (Hartree): 0.146147
Internal energy at 0 K (Hartree): -438.999715
Internal energy at 298.15 K (Hartree): -438.991048
Enthalpy at 298.15 K (Hartree): -438.990104
Free energy at 298.15 K (Hartree): -439.034323
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1696.537724963
Atomization energy at 298.15 K (kcal/mol): -1707.096818906
Atomization enthalpy at 298.15 K (kcal/mol): -1717.172730919
Atomization free energy at 298.15 K (kcal/mol): -1575.121008553