Molecule SMILES: CCCC1(COC1)CO
Rotational constants A, B, C (GHz): 2.39964, 1.01977, 0.83389
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1500.4627
Zero-point vibrational energy (Hartree): 0.204365
Internal energy at 0 K (Hartree): -425.401943
Internal energy at 298.15 K (Hartree): -425.39147
Enthalpy at 298.15 K (Hartree): -425.390526
Free energy at 298.15 K (Hartree): -425.437954
Heat capacity at 298.15 K (cal/mol K): 37.752
Atomization energy at 0 K (kcal/mol): -2096.8583465311
Atomization energy at 298.15 K (kcal/mol): -2110.7275504491
Atomization enthalpy at 298.15 K (kcal/mol): -2123.7684424871
Atomization free energy at 298.15 K (kcal/mol): -1943.202727737