Molecule SMILES: COCC1CC11COC1
Rotational constants A, B, C (GHz): 4.431, 0.75999, 0.71316
Dipole moment mu (Debye): 1.5037
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1643.067
Zero-point vibrational energy (Hartree): 0.181134
Internal energy at 0 K (Hartree): -424.170483
Internal energy at 298.15 K (Hartree): -424.160906
Enthalpy at 298.15 K (Hartree): -424.159962
Free energy at 298.15 K (Hartree): -424.205881
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1951.9577333051
Atomization energy at 298.15 K (kcal/mol): -1964.612079799
Atomization enthalpy at 298.15 K (kcal/mol): -1976.466979827
Atomization free energy at 298.15 K (kcal/mol): -1811.2884132661