Molecule SMILES: CC(C)C(=N)OC1CC1
Rotational constants A, B, C (GHz): 3.52656, 0.90875, 0.81391
Dipole moment mu (Debye): 2.123
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1525.4203
Zero-point vibrational energy (Hartree): 0.192451
Internal energy at 0 K (Hartree): -404.347437
Internal energy at 298.15 K (Hartree): -404.337261
Enthalpy at 298.15 K (Hartree): -404.336317
Free energy at 298.15 K (Hartree): -404.383229
Heat capacity at 298.15 K (cal/mol K): 37.374
Atomization energy at 0 K (kcal/mol): -2050.727022396
Atomization energy at 298.15 K (kcal/mol): -2063.8940437431
Atomization enthalpy at 298.15 K (kcal/mol): -2076.341939776
Atomization free energy at 298.15 K (kcal/mol): -1903.56737677