Molecule SMILES: c1coc2c1CCOC2
Rotational constants A, B, C (GHz): 3.51837, 1.5336, 1.10831
Dipole moment mu (Debye): 1.3283
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1054.9714
Zero-point vibrational energy (Hartree): 0.139139
Internal energy at 0 K (Hartree): -421.858171
Internal energy at 298.15 K (Hartree): -421.851292
Enthalpy at 298.15 K (Hartree): -421.850348
Free energy at 298.15 K (Hartree): -421.88946
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1756.6643823251
Atomization energy at 298.15 K (kcal/mol): -1767.4575371251
Atomization enthalpy at 298.15 K (kcal/mol): -1776.9404531331
Atomization free energy at 298.15 K (kcal/mol): -1640.158551349