Molecule SMILES: CCOC(=N)CC1CC1
Rotational constants A, B, C (GHz): 5.31217, 0.66372, 0.61531
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1886.789
Zero-point vibrational energy (Hartree): 0.193287
Internal energy at 0 K (Hartree): -404.351713
Internal energy at 298.15 K (Hartree): -404.341538
Enthalpy at 298.15 K (Hartree): -404.340593
Free energy at 298.15 K (Hartree): -404.388101
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -2053.41025088
Atomization energy at 298.15 K (kcal/mol): -2066.577899736
Atomization enthalpy at 298.15 K (kcal/mol): -2079.02516826
Atomization free energy at 298.15 K (kcal/mol): -1906.624600618