Molecule SMILES: CCCC1(C)OCC1O
Rotational constants A, B, C (GHz): 2.35643, 1.04443, 0.95863
Dipole moment mu (Debye): 2.1811
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1428.1776
Zero-point vibrational energy (Hartree): 0.203293
Internal energy at 0 K (Hartree): -425.416017
Internal energy at 298.15 K (Hartree): -425.405343
Enthalpy at 298.15 K (Hartree): -425.404399
Free energy at 298.15 K (Hartree): -425.451882
Heat capacity at 298.15 K (cal/mol K): 38.944
Atomization energy at 0 K (kcal/mol): -2105.6899081971
Atomization energy at 298.15 K (kcal/mol): -2119.4329828061
Atomization enthalpy at 298.15 K (kcal/mol): -2132.4738748441
Atomization free energy at 298.15 K (kcal/mol): -1951.9426730891