Molecule SMILES: CC1CC(CCCO)O1
Rotational constants A, B, C (GHz): 4.16067, 0.61486, 0.58735
Dipole moment mu (Debye): 2.5201
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1977.5286
Zero-point vibrational energy (Hartree): 0.20419
Internal energy at 0 K (Hartree): -425.41401
Internal energy at 298.15 K (Hartree): -425.403495
Enthalpy at 298.15 K (Hartree): -425.402551
Free energy at 298.15 K (Hartree): -425.450868
Heat capacity at 298.15 K (cal/mol K): 37.62
Atomization energy at 0 K (kcal/mol): -2104.4304976341
Atomization energy at 298.15 K (kcal/mol): -2118.2733461741
Atomization enthalpy at 298.15 K (kcal/mol): -2131.3142382121
Atomization free energy at 298.15 K (kcal/mol): -1951.3063789631