Molecule SMILES: CCC1COCCOC1
Rotational constants A, B, C (GHz): 2.96398, 1.08515, 0.85895
Dipole moment mu (Debye): 1.6753
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1425.1774
Zero-point vibrational energy (Hartree): 0.206802
Internal energy at 0 K (Hartree): -425.419456
Internal energy at 298.15 K (Hartree): -425.41009
Enthalpy at 298.15 K (Hartree): -425.409146
Free energy at 298.15 K (Hartree): -425.453879
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -2107.8479116481
Atomization energy at 298.15 K (kcal/mol): -2122.4117680291
Atomization enthalpy at 298.15 K (kcal/mol): -2135.4526600671
Atomization free energy at 298.15 K (kcal/mol): -1953.195808562