Molecule SMILES: CC1C2CC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.0857, 1.6026, 1.18601
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1100.2933
Zero-point vibrational energy (Hartree): 0.134075
Internal energy at 0 K (Hartree): -421.832908
Internal energy at 298.15 K (Hartree): -421.824274
Enthalpy at 298.15 K (Hartree): -421.82333
Free energy at 298.15 K (Hartree): -421.866365
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1740.811622458
Atomization energy at 298.15 K (kcal/mol): -1750.5034989631
Atomization enthalpy at 298.15 K (kcal/mol): -1759.986414971
Atomization free energy at 298.15 K (kcal/mol): -1625.666230994