Molecule SMILES: C1CC1(CCO)CCO
Rotational constants A, B, C (GHz): 1.79159, 1.01063, 0.72402
Dipole moment mu (Debye): 0.5919
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1630.1053
Zero-point vibrational energy (Hartree): 0.203991
Internal energy at 0 K (Hartree): -425.400875
Internal energy at 298.15 K (Hartree): -425.390023
Enthalpy at 298.15 K (Hartree): -425.389078
Free energy at 298.15 K (Hartree): -425.437638
Heat capacity at 298.15 K (cal/mol K): 39.222
Atomization energy at 0 K (kcal/mol): -2096.1881669191
Atomization energy at 298.15 K (kcal/mol): -2109.8195449261
Atomization enthalpy at 298.15 K (kcal/mol): -2122.859809455
Atomization free energy at 298.15 K (kcal/mol): -1943.0044348931