Molecule SMILES: CC1C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.57523, 2.0759, 1.65231
Dipole moment mu (Debye): 3.1616
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 899.6913
Zero-point vibrational energy (Hartree): 0.152624
Internal energy at 0 K (Hartree): -347.806752
Internal energy at 298.15 K (Hartree): -347.798561
Enthalpy at 298.15 K (Hartree): -347.797617
Free energy at 298.15 K (Hartree): -347.839062
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1764.5797808511
Atomization energy at 298.15 K (kcal/mol): -1775.4381965871
Atomization enthalpy at 298.15 K (kcal/mol): -1785.514736109
Atomization free energy at 298.15 K (kcal/mol): -1644.7268168691