Molecule SMILES: CC1CC2(OC12C)C=O
Rotational constants A, B, C (GHz): 2.76382, 1.29345, 1.04954
Dipole moment mu (Debye): 3.0148
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1205.2965
Zero-point vibrational energy (Hartree): 0.156298
Internal energy at 0 K (Hartree): -423.015061
Internal energy at 298.15 K (Hartree): -423.0058
Enthalpy at 298.15 K (Hartree): -423.004856
Free energy at 298.15 K (Hartree): -423.048864
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1854.7716494211
Atomization energy at 298.15 K (kcal/mol): -1865.8471832711
Atomization enthalpy at 298.15 K (kcal/mol): -1876.5160912891
Atomization free energy at 298.15 K (kcal/mol): -1726.472414299