Molecule SMILES: CC12C3C1C1C3CC21O
Rotational constants A, B, C (GHz): 2.33453, 2.19739, 1.59422
Dipole moment mu (Debye): 1.067
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 926.3729
Zero-point vibrational energy (Hartree): 0.159402
Internal energy at 0 K (Hartree): -385.821583
Internal energy at 298.15 K (Hartree): -385.814126
Enthalpy at 298.15 K (Hartree): -385.813182
Free energy at 298.15 K (Hartree): -385.8528
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1870.038315882
Atomization energy at 298.15 K (kcal/mol): -1882.2465034771
Atomization enthalpy at 298.15 K (kcal/mol): -1892.915411495
Atomization free energy at 298.15 K (kcal/mol): -1740.3723661581