Molecule SMILES: OCCCC12CC1OC2
Rotational constants A, B, C (GHz): 4.8503, 0.66335, 0.6396
Dipole moment mu (Debye): 2.732
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1772.6627
Zero-point vibrational energy (Hartree): 0.181474
Internal energy at 0 K (Hartree): -424.173182
Internal energy at 298.15 K (Hartree): -424.163695
Enthalpy at 298.15 K (Hartree): -424.16275
Free energy at 298.15 K (Hartree): -424.208475
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1953.6513800961
Atomization energy at 298.15 K (kcal/mol): -1966.3622024001
Atomization enthalpy at 298.15 K (kcal/mol): -1978.216474919
Atomization free energy at 298.15 K (kcal/mol): -1812.9161716121