Molecule SMILES: CCCC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.02315, 0.89998, 0.85422
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1524.9604
Zero-point vibrational energy (Hartree): 0.20547
Internal energy at 0 K (Hartree): -425.438397
Internal energy at 298.15 K (Hartree): -425.428434
Enthalpy at 298.15 K (Hartree): -425.427489
Free energy at 298.15 K (Hartree): -425.47397
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -2119.7335596171
Atomization energy at 298.15 K (kcal/mol): -2133.9227931251
Atomization enthalpy at 298.15 K (kcal/mol): -2146.963057654
Atomization free energy at 298.15 K (kcal/mol): -1965.8030918811