Molecule SMILES: COCCCC(C)OC
Rotational constants A, B, C (GHz): 3.73627, 0.55074, 0.49738
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 2304.0502
Zero-point vibrational energy (Hartree): 0.225498
Internal energy at 0 K (Hartree): -426.61296
Internal energy at 298.15 K (Hartree): -426.600931
Enthalpy at 298.15 K (Hartree): -426.599987
Free energy at 298.15 K (Hartree): -426.651702
Heat capacity at 298.15 K (cal/mol K): 41.307
Atomization energy at 0 K (kcal/mol): -2228.9307932701
Atomization energy at 298.15 K (kcal/mol): -2243.600698672
Atomization enthalpy at 298.15 K (kcal/mol): -2257.82758272
Atomization free energy at 298.15 K (kcal/mol): -2063.6179397831