Molecule SMILES: COC1COCC1O
Rotational constants A, B, C (GHz): 3.3632, 1.74208, 1.26079
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 974.5536
Zero-point vibrational energy (Hartree): 0.154199
Internal energy at 0 K (Hartree): -422.060513
Internal energy at 298.15 K (Hartree): -422.052423
Enthalpy at 298.15 K (Hartree): -422.051478
Free energy at 298.15 K (Hartree): -422.093447
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1650.4653866741
Atomization energy at 298.15 K (kcal/mol): -1661.385925801
Atomization enthalpy at 298.15 K (kcal/mol): -1671.461837814
Atomization free energy at 298.15 K (kcal/mol): -1530.491940964