Molecule SMILES: OC1C2C3CC3C(=O)C12
Rotational constants A, B, C (GHz): 2.25758, 1.87001, 1.45878
Dipole moment mu (Debye): 2.3991
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 959.2509
Zero-point vibrational energy (Hartree): 0.137113
Internal energy at 0 K (Hartree): -421.811093
Internal energy at 298.15 K (Hartree): -421.803768
Enthalpy at 298.15 K (Hartree): -421.802824
Free energy at 298.15 K (Hartree): -421.842764
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1727.1225136231
Atomization energy at 298.15 K (kcal/mol): -1737.635799409
Atomization enthalpy at 298.15 K (kcal/mol): -1747.118715417
Atomization free energy at 298.15 K (kcal/mol): -1610.8563910851