Molecule SMILES: CCOC(=N)C1CC1O
Rotational constants A, B, C (GHz): 3.88504, 0.84433, 0.74455
Dipole moment mu (Debye): 1.8068
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1570.6378
Zero-point vibrational energy (Hartree): 0.169445
Internal energy at 0 K (Hartree): -440.272456
Internal energy at 298.15 K (Hartree): -440.262462
Enthalpy at 298.15 K (Hartree): -440.261518
Free energy at 298.15 K (Hartree): -440.308821
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -1867.342537218
Atomization energy at 298.15 K (kcal/mol): -1878.846032206
Atomization enthalpy at 298.15 K (kcal/mol): -1890.107936229
Atomization free energy at 298.15 K (kcal/mol): -1733.657392349