Molecule SMILES: O=CC12CC(C1)CC2=O
Rotational constants A, B, C (GHz): 2.58798, 1.64646, 1.22433
Dipole moment mu (Debye): 3.8508
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1028.3683
Zero-point vibrational energy (Hartree): 0.136238
Internal energy at 0 K (Hartree): -421.84331
Internal energy at 298.15 K (Hartree): -421.835696
Enthalpy at 298.15 K (Hartree): -421.834752
Free energy at 298.15 K (Hartree): -421.87584
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1747.338971076
Atomization energy at 298.15 K (kcal/mol): -1757.670906761
Atomization enthalpy at 298.15 K (kcal/mol): -1767.153822769
Atomization free energy at 298.15 K (kcal/mol): -1631.611878769