Molecule SMILES: O=CC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.70171, 1.66735, 1.24608
Dipole moment mu (Debye): 3.7517
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 981.385
Zero-point vibrational energy (Hartree): 0.112887
Internal energy at 0 K (Hartree): -457.782842
Internal energy at 298.15 K (Hartree): -457.7756
Enthalpy at 298.15 K (Hartree): -457.774655
Free energy at 298.15 K (Hartree): -457.815116
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1573.0615240151
Atomization energy at 298.15 K (kcal/mol): -1581.8491600511
Atomization enthalpy at 298.15 K (kcal/mol): -1590.14545654
Atomization free energy at 298.15 K (kcal/mol): -1470.2887275041