Molecule SMILES: OCC1(CC2CC2)CO1
Rotational constants A, B, C (GHz): 3.06461, 0.99301, 0.83905
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1430.2863
Zero-point vibrational energy (Hartree): 0.181585
Internal energy at 0 K (Hartree): -424.188157
Internal energy at 298.15 K (Hartree): -424.178764
Enthalpy at 298.15 K (Hartree): -424.17782
Free energy at 298.15 K (Hartree): -424.223137
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1963.0483273711
Atomization energy at 298.15 K (kcal/mol): -1975.818135521
Atomization enthalpy at 298.15 K (kcal/mol): -1987.673035549
Atomization free energy at 298.15 K (kcal/mol): -1822.11670857