Molecule SMILES: CC12C(O)C1CC2(C)C
Rotational constants A, B, C (GHz): 2.10304, 1.58592, 1.34559
Dipole moment mu (Debye): 1.3721
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1138.8509
Zero-point vibrational energy (Hartree): 0.203984
Internal energy at 0 K (Hartree): -388.269724
Internal energy at 298.15 K (Hartree): -388.259894
Enthalpy at 298.15 K (Hartree): -388.258949
Free energy at 298.15 K (Hartree): -388.303119
Heat capacity at 298.15 K (cal/mol K): 38.719
Atomization energy at 0 K (kcal/mol): -2150.565586823
Atomization energy at 298.15 K (kcal/mol): -2164.838906537
Atomization enthalpy at 298.15 K (kcal/mol): -2177.879171066
Atomization free energy at 298.15 K (kcal/mol): -1995.524428157