Molecule SMILES: CC1CCC(O)CC1O
Rotational constants A, B, C (GHz): 2.38445, 1.43864, 1.1735
Dipole moment mu (Debye): 3.078
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1182.5583
Zero-point vibrational energy (Hartree): 0.207471
Internal energy at 0 K (Hartree): -425.454118
Internal energy at 298.15 K (Hartree): -425.445074
Enthalpy at 298.15 K (Hartree): -425.44413
Free energy at 298.15 K (Hartree): -425.487043
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -2129.5986286061
Atomization energy at 298.15 K (kcal/mol): -2144.364542885
Atomization enthalpy at 298.15 K (kcal/mol): -2157.405434923
Atomization free energy at 298.15 K (kcal/mol): -1974.0065170381