Molecule SMILES: CC1OC(=N)C2COC12
Rotational constants A, B, C (GHz): 2.37656, 1.85871, 1.21253
Dipole moment mu (Debye): 2.1879
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1043.0071
Zero-point vibrational energy (Hartree): 0.148987
Internal energy at 0 K (Hartree): -439.091136
Internal energy at 298.15 K (Hartree): -439.08331
Enthalpy at 298.15 K (Hartree): -439.082365
Free energy at 298.15 K (Hartree): -439.123772
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1753.9052252521
Atomization energy at 298.15 K (kcal/mol): -1764.992054264
Atomization enthalpy at 298.15 K (kcal/mol): -1775.067338768
Atomization free energy at 298.15 K (kcal/mol): -1631.251061094