Molecule SMILES: CC1OC1(C)C1CN1C
Rotational constants A, B, C (GHz): 3.09425, 1.13106, 1.02921
Dipole moment mu (Debye): 1.839
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1298.7529
Zero-point vibrational energy (Hartree): 0.191661
Internal energy at 0 K (Hartree): -404.304311
Internal energy at 298.15 K (Hartree): -404.294231
Enthalpy at 298.15 K (Hartree): -404.293287
Free energy at 298.15 K (Hartree): -404.338921
Heat capacity at 298.15 K (cal/mol K): 37.475
Atomization energy at 0 K (kcal/mol): -2023.6650692621
Atomization energy at 298.15 K (kcal/mol): -2036.8923314731
Atomization enthalpy at 298.15 K (kcal/mol): -2049.340227506
Atomization free energy at 298.15 K (kcal/mol): -1875.7637079981