Molecule SMILES: CC1C2CC2CC1CO
Rotational constants A, B, C (GHz): 2.23575, 1.42864, 1.07747
Dipole moment mu (Debye): 1.1298
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1233.7029
Zero-point vibrational energy (Hartree): 0.207301
Internal energy at 0 K (Hartree): -388.285752
Internal energy at 298.15 K (Hartree): -388.276697
Enthalpy at 298.15 K (Hartree): -388.275753
Free energy at 298.15 K (Hartree): -388.319146
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -2160.6233010751
Atomization energy at 298.15 K (kcal/mol): -2175.3829402641
Atomization enthalpy at 298.15 K (kcal/mol): -2188.423832302
Atomization free energy at 298.15 K (kcal/mol): -2005.5815149001