Molecule SMILES: CC(=N)OC1C2COC12
Rotational constants A, B, C (GHz): 3.50148, 1.13213, 1.07532
Dipole moment mu (Debye): 3.1776
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1200.2761
Zero-point vibrational energy (Hartree): 0.146725
Internal energy at 0 K (Hartree): -439.037416
Internal energy at 298.15 K (Hartree): -439.028919
Enthalpy at 298.15 K (Hartree): -439.027974
Free energy at 298.15 K (Hartree): -439.071339
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1720.1954417721
Atomization energy at 298.15 K (kcal/mol): -1730.861212245
Atomization enthalpy at 298.15 K (kcal/mol): -1740.936496749
Atomization free energy at 298.15 K (kcal/mol): -1598.348881697