Molecule SMILES: O=CCOCCC1CO1
Rotational constants A, B, C (GHz): 8.85548, 0.47068, 0.46261
Dipole moment mu (Debye): 3.129
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 2270.2255
Zero-point vibrational energy (Hartree): 0.155598
Internal energy at 0 K (Hartree): -460.13068
Internal energy at 298.15 K (Hartree): -460.120522
Enthalpy at 298.15 K (Hartree): -460.119578
Free energy at 298.15 K (Hartree): -460.168217
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1790.6477597291
Atomization energy at 298.15 K (kcal/mol): -1801.159790497
Atomization enthalpy at 298.15 K (kcal/mol): -1811.828698515
Atomization free energy at 298.15 K (kcal/mol): -1664.4356195411