Molecule SMILES: C1C2OC1C=CC=C2
Rotational constants A, B, C (GHz): 3.253, 2.7059, 1.88154
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 743.1907
Zero-point vibrational energy (Hartree): 0.13355
Internal energy at 0 K (Hartree): -346.587754
Internal energy at 298.15 K (Hartree): -346.581809
Enthalpy at 298.15 K (Hartree): -346.580865
Free energy at 298.15 K (Hartree): -346.617413
Heat capacity at 298.15 K (cal/mol K): 24.475
Atomization energy at 0 K (kcal/mol): -1627.4991847831
Atomization energy at 298.15 K (kcal/mol): -1637.989880245
Atomization enthalpy at 298.15 K (kcal/mol): -1646.880427757
Atomization free energy at 298.15 K (kcal/mol): -1519.353656214