Molecule SMILES: CC1=CCOC1
Rotational constants A, B, C (GHz): 7.64601, 3.12341, 2.31329
Dipole moment mu (Debye): 1.8189
Isotropic polarizability alpha (Bohr^3): 55.75
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 566.4241
Zero-point vibrational energy (Hartree): 0.119949
Internal energy at 0 K (Hartree): -270.43928
Internal energy at 298.15 K (Hartree): -270.433217
Enthalpy at 298.15 K (Hartree): -270.432273
Free energy at 298.15 K (Hartree): -270.468829
Heat capacity at 298.15 K (cal/mol K): 21.372
Atomization energy at 0 K (kcal/mol): -1342.026515413
Atomization energy at 298.15 K (kcal/mol): -1350.664804307
Atomization enthalpy at 298.15 K (kcal/mol): -1358.370614827
Atomization free energy at 298.15 K (kcal/mol): -1252.0661976641