Molecule SMILES: CC1C2CC1(C=O)C2=O
Rotational constants A, B, C (GHz): 1.94797, 1.74161, 1.15999
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1100.7636
Zero-point vibrational energy (Hartree): 0.134488
Internal energy at 0 K (Hartree): -421.79988
Internal energy at 298.15 K (Hartree): -421.791434
Enthalpy at 298.15 K (Hartree): -421.79049
Free energy at 298.15 K (Hartree): -421.833253
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1720.086255206
Atomization energy at 298.15 K (kcal/mol): -1729.8961034031
Atomization enthalpy at 298.15 K (kcal/mol): -1739.379019411
Atomization free energy at 298.15 K (kcal/mol): -1604.8881529861