Molecule SMILES: CCC1CC1(O)CCO
Rotational constants A, B, C (GHz): 4.30965, 0.6786, 0.65085
Dipole moment mu (Debye): 0.5176
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1824.0305
Zero-point vibrational energy (Hartree): 0.203202
Internal energy at 0 K (Hartree): -425.410129
Internal energy at 298.15 K (Hartree): -425.399128
Enthalpy at 298.15 K (Hartree): -425.398184
Free energy at 298.15 K (Hartree): -425.446512
Heat capacity at 298.15 K (cal/mol K): 40.083
Atomization energy at 0 K (kcal/mol): -2101.9951352051
Atomization energy at 298.15 K (kcal/mol): -2115.5330143711
Atomization enthalpy at 298.15 K (kcal/mol): -2128.5739064091
Atomization free energy at 298.15 K (kcal/mol): -1948.572949759