Molecule SMILES: CCOCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.3872, 0.7347, 0.68993
Dipole moment mu (Debye): 1.6753
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1782.1711
Zero-point vibrational energy (Hartree): 0.203251
Internal energy at 0 K (Hartree): -425.401028
Internal energy at 298.15 K (Hartree): -425.390043
Enthalpy at 298.15 K (Hartree): -425.389099
Free energy at 298.15 K (Hartree): -425.438064
Heat capacity at 298.15 K (cal/mol K): 39.053
Atomization energy at 0 K (kcal/mol): -2096.2841757961
Atomization energy at 298.15 K (kcal/mol): -2109.832095106
Atomization enthalpy at 298.15 K (kcal/mol): -2122.872987144
Atomization free energy at 298.15 K (kcal/mol): -1943.271753727