Molecule SMILES: O=CC12CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 3.48434, 1.2569, 1.06529
Dipole moment mu (Debye): 4.1808
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1144.5027
Zero-point vibrational energy (Hartree): 0.134074
Internal energy at 0 K (Hartree): -421.773185
Internal energy at 298.15 K (Hartree): -421.765284
Enthalpy at 298.15 K (Hartree): -421.76434
Free energy at 298.15 K (Hartree): -421.805704
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1703.3349024511
Atomization energy at 298.15 K (kcal/mol): -1713.4867430531
Atomization enthalpy at 298.15 K (kcal/mol): -1722.969659061
Atomization free energy at 298.15 K (kcal/mol): -1587.6009075451