Molecule SMILES: CC12CC(C1)C1CC1O2
Rotational constants A, B, C (GHz): 3.02783, 1.67249, 1.40674
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1015.2619
Zero-point vibrational energy (Hartree): 0.184065
Internal energy at 0 K (Hartree): -387.067758
Internal energy at 298.15 K (Hartree): -387.060285
Enthalpy at 298.15 K (Hartree): -387.059341
Free energy at 298.15 K (Hartree): -387.098951
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -2024.1727240431
Atomization energy at 298.15 K (kcal/mol): -2038.1479769821
Atomization enthalpy at 298.15 K (kcal/mol): -2050.00287701
Atomization free energy at 298.15 K (kcal/mol): -1881.1207523311