Molecule SMILES: CC1C2CC(OC=O)C12
Rotational constants A, B, C (GHz): 3.26656, 1.03224, 0.90847
Dipole moment mu (Debye): 4.1358
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1325.4796
Zero-point vibrational energy (Hartree): 0.158651
Internal energy at 0 K (Hartree): -423.02046
Internal energy at 298.15 K (Hartree): -423.011752
Enthalpy at 298.15 K (Hartree): -423.010807
Free energy at 298.15 K (Hartree): -423.054646
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1858.1595705121
Atomization energy at 298.15 K (kcal/mol): -1869.5821168391
Atomization enthalpy at 298.15 K (kcal/mol): -1880.250397348
Atomization free energy at 298.15 K (kcal/mol): -1730.1006713371