Molecule SMILES: CCOC1CC11COC1
Rotational constants A, B, C (GHz): 2.95525, 0.98706, 0.85004
Dipole moment mu (Debye): 1.5354
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1450.3378
Zero-point vibrational energy (Hartree): 0.180953
Internal energy at 0 K (Hartree): -424.175292
Internal energy at 298.15 K (Hartree): -424.165819
Enthalpy at 298.15 K (Hartree): -424.164875
Free energy at 298.15 K (Hartree): -424.210395
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1954.9754240861
Atomization energy at 298.15 K (kcal/mol): -1967.6950315161
Atomization enthalpy at 298.15 K (kcal/mol): -1979.549931544
Atomization free energy at 298.15 K (kcal/mol): -1814.120988892