Molecule SMILES: CC1(COCCCO1)C
Rotational constants A, B, C (GHz): 2.48887, 1.4106, 1.17095
Dipole moment mu (Debye): 1.5394
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1196.0149
Zero-point vibrational energy (Hartree): 0.20574
Internal energy at 0 K (Hartree): -425.430504
Internal energy at 298.15 K (Hartree): -425.421277
Enthalpy at 298.15 K (Hartree): -425.420333
Free energy at 298.15 K (Hartree): -425.463778
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -2114.7806310801
Atomization energy at 298.15 K (kcal/mol): -2129.431711212
Atomization enthalpy at 298.15 K (kcal/mol): -2142.4726032501
Atomization free energy at 298.15 K (kcal/mol): -1959.407520153