Molecule SMILES: C1CC1OC1CCOC1
Rotational constants A, B, C (GHz): 4.10524, 0.9191, 0.82519
Dipole moment mu (Debye): 1.3215
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1447.6353
Zero-point vibrational energy (Hartree): 0.182956
Internal energy at 0 K (Hartree): -424.201077
Internal energy at 298.15 K (Hartree): -424.192262
Enthalpy at 298.15 K (Hartree): -424.191318
Free energy at 298.15 K (Hartree): -424.236607
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1971.1557436511
Atomization energy at 298.15 K (kcal/mol): -1984.2882520031
Atomization enthalpy at 298.15 K (kcal/mol): -1996.143152031
Atomization free energy at 298.15 K (kcal/mol): -1830.5692548