Molecule SMILES: CC1C=CCC1(C)O
Rotational constants A, B, C (GHz): 2.41362, 2.27739, 1.59059
Dipole moment mu (Debye): 1.2166
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 918.299
Zero-point vibrational energy (Hartree): 0.176418
Internal energy at 0 K (Hartree): -349.021779
Internal energy at 298.15 K (Hartree): -349.013416
Enthalpy at 298.15 K (Hartree): -349.012472
Free energy at 298.15 K (Hartree): -349.053783
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1899.16853868
Atomization energy at 298.15 K (kcal/mol): -1911.6961283561
Atomization enthalpy at 298.15 K (kcal/mol): -1922.958659888
Atomization free energy at 298.15 K (kcal/mol): -1765.7525951721