Molecule SMILES: CCCC1(CCO)CO1
Rotational constants A, B, C (GHz): 2.53022, 0.82382, 0.67822
Dipole moment mu (Debye): 1.3276
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1745.7201
Zero-point vibrational energy (Hartree): 0.20363
Internal energy at 0 K (Hartree): -425.406556
Internal energy at 298.15 K (Hartree): -425.395732
Enthalpy at 298.15 K (Hartree): -425.394788
Free energy at 298.15 K (Hartree): -425.443305
Heat capacity at 298.15 K (cal/mol K): 38.846
Atomization energy at 0 K (kcal/mol): -2099.7530455481
Atomization energy at 298.15 K (kcal/mol): -2113.4019938071
Atomization enthalpy at 298.15 K (kcal/mol): -2126.442885845
Atomization free energy at 298.15 K (kcal/mol): -1946.5605283961