Molecule SMILES: CC1(C)CC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.19335, 1.18481, 1.03727
Dipole moment mu (Debye): 2.7952
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1215.717
Zero-point vibrational energy (Hartree): 0.15632
Internal energy at 0 K (Hartree): -423.008393
Internal energy at 298.15 K (Hartree): -422.999385
Enthalpy at 298.15 K (Hartree): -422.998441
Free energy at 298.15 K (Hartree): -423.04179
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1850.5874194091
Atomization energy at 298.15 K (kcal/mol): -1861.8217130361
Atomization enthalpy at 298.15 K (kcal/mol): -1872.4906210541
Atomization free energy at 298.15 K (kcal/mol): -1722.0334156331