Molecule SMILES: CC1CC(C)C(CO)=C1
Rotational constants A, B, C (GHz): 2.06614, 1.25971, 0.84292
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1451.1877
Zero-point vibrational energy (Hartree): 0.204922
Internal energy at 0 K (Hartree): -388.309037
Internal energy at 298.15 K (Hartree): -388.298894
Enthalpy at 298.15 K (Hartree): -388.29795
Free energy at 298.15 K (Hartree): -388.344071
Heat capacity at 298.15 K (cal/mol K): 37.799
Atomization energy at 0 K (kcal/mol): -2175.2348481401
Atomization energy at 298.15 K (kcal/mol): -2189.3117575371
Atomization enthalpy at 298.15 K (kcal/mol): -2202.352649575
Atomization free energy at 298.15 K (kcal/mol): -2021.2221767251