Molecule SMILES: COCCCC1(C)CO1
Rotational constants A, B, C (GHz): 4.52878, 0.58113, 0.55964
Dipole moment mu (Debye): 2.4043
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 2069.1932
Zero-point vibrational energy (Hartree): 0.202859
Internal energy at 0 K (Hartree): -425.40117
Internal energy at 298.15 K (Hartree): -425.390261
Enthalpy at 298.15 K (Hartree): -425.389316
Free energy at 298.15 K (Hartree): -425.438472
Heat capacity at 298.15 K (cal/mol K): 38.359
Atomization energy at 0 K (kcal/mol): -2096.3732820741
Atomization energy at 298.15 K (kcal/mol): -2109.9688920681
Atomization enthalpy at 298.15 K (kcal/mol): -2123.009156597
Atomization free energy at 298.15 K (kcal/mol): -1943.527777399