Molecule SMILES: ON=C1COC(=N)C1O
Rotational constants A, B, C (GHz): 3.13444, 1.28172, 0.94147
Dipole moment mu (Debye): 2.4072
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1167.9164
Zero-point vibrational energy (Hartree): 0.111896
Internal energy at 0 K (Hartree): -491.044266
Internal energy at 298.15 K (Hartree): -491.035874
Enthalpy at 298.15 K (Hartree): -491.03493
Free energy at 298.15 K (Hartree): -491.077835
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1439.556474229
Atomization energy at 298.15 K (kcal/mol): -1447.621219897
Atomization enthalpy at 298.15 K (kcal/mol): -1455.918143895
Atomization free energy at 298.15 K (kcal/mol): -1336.980088035