Molecule SMILES: C1C2C=CC1C1OC21
Rotational constants A, B, C (GHz): 4.04859, 2.4259, 2.24742
Dipole moment mu (Debye): 1.8327
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 683.5954
Zero-point vibrational energy (Hartree): 0.133837
Internal energy at 0 K (Hartree): -346.578898
Internal energy at 298.15 K (Hartree): -346.573582
Enthalpy at 298.15 K (Hartree): -346.572638
Free energy at 298.15 K (Hartree): -346.607866
Heat capacity at 298.15 K (cal/mol K): 23.201
Atomization energy at 0 K (kcal/mol): -1621.941965079
Atomization energy at 298.15 K (kcal/mol): -1632.8273637021
Atomization enthalpy at 298.15 K (kcal/mol): -1641.717911214
Atomization free energy at 298.15 K (kcal/mol): -1513.3628277911