Molecule SMILES: CCOC(=N)C1OC1C
Rotational constants A, B, C (GHz): 2.41208, 1.10515, 0.89564
Dipole moment mu (Debye): 1.4339
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1402.849
Zero-point vibrational energy (Hartree): 0.16886
Internal energy at 0 K (Hartree): -440.276894
Internal energy at 298.15 K (Hartree): -440.266896
Enthalpy at 298.15 K (Hartree): -440.265952
Free energy at 298.15 K (Hartree): -440.312625
Heat capacity at 298.15 K (cal/mol K): 35.579
Atomization energy at 0 K (kcal/mol): -1870.1274221601
Atomization energy at 298.15 K (kcal/mol): -1881.628407112
Atomization enthalpy at 298.15 K (kcal/mol): -1892.8903111351
Atomization free energy at 298.15 K (kcal/mol): -1736.0444365851