Molecule SMILES: O=CC1(CN1)C1COC1
Rotational constants A, B, C (GHz): 3.38596, 1.13627, 0.97441
Dipole moment mu (Debye): 2.3521
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1217.1473
Zero-point vibrational energy (Hartree): 0.147407
Internal energy at 0 K (Hartree): -439.039511
Internal energy at 298.15 K (Hartree): -439.030968
Enthalpy at 298.15 K (Hartree): -439.030024
Free energy at 298.15 K (Hartree): -439.07353
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1721.510073127
Atomization energy at 298.15 K (kcal/mol): -1732.146978186
Atomization enthalpy at 298.15 K (kcal/mol): -1742.222890199
Atomization free energy at 298.15 K (kcal/mol): -1599.7237539161