Molecule SMILES: CC1(C)CCC(CO)C1
Rotational constants A, B, C (GHz): 3.29455, 0.88866, 0.85431
Dipole moment mu (Debye): 1.2568
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1524.9285
Zero-point vibrational energy (Hartree): 0.22883
Internal energy at 0 K (Hartree): -389.512127
Internal energy at 298.15 K (Hartree): -389.501895
Enthalpy at 298.15 K (Hartree): -389.500951
Free energy at 298.15 K (Hartree): -389.547638
Heat capacity at 298.15 K (cal/mol K): 39.255
Atomization energy at 0 K (kcal/mol): -2302.3330310361
Atomization energy at 298.15 K (kcal/mol): -2318.1311976201
Atomization enthalpy at 298.15 K (kcal/mol): -2332.358081668
Atomization free energy at 298.15 K (kcal/mol): -2135.2487196421