Molecule SMILES: OC1C(=N)OC2CC12O
Rotational constants A, B, C (GHz): 2.6464, 1.66511, 1.23943
Dipole moment mu (Debye): 1.6175
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1002.1602
Zero-point vibrational energy (Hartree): 0.123964
Internal energy at 0 K (Hartree): -475.011017
Internal energy at 298.15 K (Hartree): -475.003076
Enthalpy at 298.15 K (Hartree): -475.002131
Free energy at 298.15 K (Hartree): -475.043309
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1567.296598832
Atomization energy at 298.15 K (kcal/mol): -1576.533531312
Atomization enthalpy at 298.15 K (kcal/mol): -1585.422823806
Atomization free energy at 298.15 K (kcal/mol): -1457.541509678