Molecule SMILES: CCOC1C2COCC12
Rotational constants A, B, C (GHz): 2.98059, 1.13222, 1.06145
Dipole moment mu (Debye): 2.0957
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1276.826
Zero-point vibrational energy (Hartree): 0.182722
Internal energy at 0 K (Hartree): -424.20518
Internal energy at 298.15 K (Hartree): -424.196241
Enthalpy at 298.15 K (Hartree): -424.195296
Free energy at 298.15 K (Hartree): -424.239547
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1973.7304130781
Atomization energy at 298.15 K (kcal/mol): -1986.785110314
Atomization enthalpy at 298.15 K (kcal/mol): -1998.639382833
Atomization free energy at 298.15 K (kcal/mol): -1832.4141312601