Molecule SMILES: CC12CC1(OC2=O)C=O
Rotational constants A, B, C (GHz): 2.91566, 1.39955, 1.16478
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1054.4501
Zero-point vibrational energy (Hartree): 0.110189
Internal energy at 0 K (Hartree): -457.774952
Internal energy at 298.15 K (Hartree): -457.766605
Enthalpy at 298.15 K (Hartree): -457.765661
Free energy at 298.15 K (Hartree): -457.808118
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1568.1104780051
Atomization energy at 298.15 K (kcal/mol): -1576.2047165961
Atomization enthalpy at 298.15 K (kcal/mol): -1584.5016405941
Atomization free energy at 298.15 K (kcal/mol): -1465.897419522