Molecule SMILES: C1CC1OCCCCO
Rotational constants A, B, C (GHz): 7.75605, 0.44392, 0.43578
Dipole moment mu (Debye): 0.4869
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 2515.0232
Zero-point vibrational energy (Hartree): 0.203652
Internal energy at 0 K (Hartree): -425.396537
Internal energy at 298.15 K (Hartree): -425.385673
Enthalpy at 298.15 K (Hartree): -425.384728
Free energy at 298.15 K (Hartree): -425.434181
Heat capacity at 298.15 K (cal/mol K): 38.092
Atomization energy at 0 K (kcal/mol): -2093.4660328771
Atomization energy at 298.15 K (kcal/mol): -2107.089880776
Atomization enthalpy at 298.15 K (kcal/mol): -2120.130145305
Atomization free energy at 298.15 K (kcal/mol): -1940.83513628