Molecule SMILES: CCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.37166, 1.32829, 1.19234
Dipole moment mu (Debye): 2.0724
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1050.5725
Zero-point vibrational energy (Hartree): 0.154122
Internal energy at 0 K (Hartree): -347.79991
Internal energy at 298.15 K (Hartree): -347.792396
Enthalpy at 298.15 K (Hartree): -347.791452
Free energy at 298.15 K (Hartree): -347.831958
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1760.2863642731
Atomization energy at 298.15 K (kcal/mol): -1771.5696036021
Atomization enthalpy at 298.15 K (kcal/mol): -1781.646143124
Atomization free energy at 298.15 K (kcal/mol): -1640.268992933