Molecule SMILES: N=C1OCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.96338, 1.80756, 1.42895
Dipole moment mu (Debye): 3.8425
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 917.3947
Zero-point vibrational energy (Hartree): 0.12623
Internal energy at 0 K (Hartree): -437.854908
Internal energy at 298.15 K (Hartree): -437.848123
Enthalpy at 298.15 K (Hartree): -437.847179
Free energy at 298.15 K (Hartree): -437.886379
Heat capacity at 298.15 K (cal/mol K): 26.467
Atomization energy at 0 K (kcal/mol): -1606.0126491141
Atomization energy at 298.15 K (kcal/mol): -1615.9756095071
Atomization enthalpy at 298.15 K (kcal/mol): -1624.86552951
Atomization free energy at 298.15 K (kcal/mol): -1495.998398743