Molecule SMILES: CC1CC(C)(O)C=C1
Rotational constants A, B, C (GHz): 3.70435, 1.45324, 1.37078
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1029.7938
Zero-point vibrational energy (Hartree): 0.176079
Internal energy at 0 K (Hartree): -349.02428
Internal energy at 298.15 K (Hartree): -349.015665
Enthalpy at 298.15 K (Hartree): -349.014721
Free energy at 298.15 K (Hartree): -349.056944
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1900.737938689
Atomization energy at 298.15 K (kcal/mol): -1913.1073960971
Atomization enthalpy at 298.15 K (kcal/mol): -1924.369927629
Atomization free energy at 298.15 K (kcal/mol): -1767.736151121