Molecule SMILES: CCOC1COC11CC1
Rotational constants A, B, C (GHz): 3.10433, 0.99938, 0.84044
Dipole moment mu (Debye): 2.1414
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1456.5004
Zero-point vibrational energy (Hartree): 0.18046
Internal energy at 0 K (Hartree): -424.182469
Internal energy at 298.15 K (Hartree): -424.172912
Enthalpy at 298.15 K (Hartree): -424.171968
Free energy at 298.15 K (Hartree): -424.217799
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1959.4790561791
Atomization energy at 298.15 K (kcal/mol): -1972.145952853
Atomization enthalpy at 298.15 K (kcal/mol): -1984.000852881
Atomization free energy at 298.15 K (kcal/mol): -1818.7670655281