Molecule SMILES: CC1(O)C2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.07936, 1.6423, 1.36012
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1136.3637
Zero-point vibrational energy (Hartree): 0.203354
Internal energy at 0 K (Hartree): -388.259296
Internal energy at 298.15 K (Hartree): -388.249309
Enthalpy at 298.15 K (Hartree): -388.248365
Free energy at 298.15 K (Hartree): -388.292938
Heat capacity at 298.15 K (cal/mol K): 39.032
Atomization energy at 0 K (kcal/mol): -2144.0219229711
Atomization energy at 298.15 K (kcal/mol): -2158.196723772
Atomization enthalpy at 298.15 K (kcal/mol): -2171.23761581
Atomization free energy at 298.15 K (kcal/mol): -1989.135759028