Molecule SMILES: CC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.81158, 1.87462, 1.6357
Dipole moment mu (Debye): 1.2951
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 888.1094
Zero-point vibrational energy (Hartree): 0.179385
Internal energy at 0 K (Hartree): -349.000023
Internal energy at 298.15 K (Hartree): -348.993027
Enthalpy at 298.15 K (Hartree): -348.992083
Free energy at 298.15 K (Hartree): -349.030803
Heat capacity at 298.15 K (cal/mol K): 28.644
Atomization energy at 0 K (kcal/mol): -1885.5164528761
Atomization energy at 298.15 K (kcal/mol): -1898.9018473551
Atomization enthalpy at 298.15 K (kcal/mol): -1910.164378887
Atomization free energy at 298.15 K (kcal/mol): -1751.3324383521