Molecule SMILES: C1COCCC1CCO
Rotational constants A, B, C (GHz): 4.06281, 0.7571, 0.67009
Dipole moment mu (Debye): 1.8926
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1693.2103
Zero-point vibrational energy (Hartree): 0.207143
Internal energy at 0 K (Hartree): -425.432665
Internal energy at 298.15 K (Hartree): -425.423228
Enthalpy at 298.15 K (Hartree): -425.422284
Free energy at 298.15 K (Hartree): -425.467301
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -2116.1366780291
Atomization energy at 298.15 K (kcal/mol): -2130.655981271
Atomization enthalpy at 298.15 K (kcal/mol): -2143.696873309
Atomization free energy at 298.15 K (kcal/mol): -1961.6182343601