Molecule SMILES: O=CC1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 4.50908, 0.94646, 0.89491
Dipole moment mu (Debye): 2.2605
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1319.8458
Zero-point vibrational energy (Hartree): 0.147085
Internal energy at 0 K (Hartree): -439.039342
Internal energy at 298.15 K (Hartree): -439.030776
Enthalpy at 298.15 K (Hartree): -439.029832
Free energy at 298.15 K (Hartree): -439.07379
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1721.404024106
Atomization energy at 298.15 K (kcal/mol): -1732.0264964581
Atomization enthalpy at 298.15 K (kcal/mol): -1742.102408471
Atomization free energy at 298.15 K (kcal/mol): -1599.886906256