Molecule SMILES: CC12CC1(CC2)OC=O
Rotational constants A, B, C (GHz): 3.16334, 1.08221, 0.94854
Dipole moment mu (Debye): 3.8846
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1294.841
Zero-point vibrational energy (Hartree): 0.157632
Internal energy at 0 K (Hartree): -423.024961
Internal energy at 298.15 K (Hartree): -423.015997
Enthalpy at 298.15 K (Hartree): -423.015053
Free energy at 298.15 K (Hartree): -423.058993
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -1860.9839885211
Atomization energy at 298.15 K (kcal/mol): -1872.2458925441
Atomization enthalpy at 298.15 K (kcal/mol): -1882.9148005621
Atomization free energy at 298.15 K (kcal/mol): -1732.8284529601