Molecule SMILES: CC1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.90794, 2.20933, 1.52321
Dipole moment mu (Debye): 2.811
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 880.4691
Zero-point vibrational energy (Hartree): 0.153581
Internal energy at 0 K (Hartree): -347.802054
Internal energy at 298.15 K (Hartree): -347.794551
Enthalpy at 298.15 K (Hartree): -347.793607
Free energy at 298.15 K (Hartree): -347.834051
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1761.631743569
Atomization energy at 298.15 K (kcal/mol): -1772.9218854971
Atomization enthalpy at 298.15 K (kcal/mol): -1782.998425019
Atomization free energy at 298.15 K (kcal/mol): -1641.58236927