Molecule SMILES: C1OC2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.02122, 2.09, 2.0895
Dipole moment mu (Debye): 1.2304
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 712.5337
Zero-point vibrational energy (Hartree): 0.133523
Internal energy at 0 K (Hartree): -346.570484
Internal energy at 298.15 K (Hartree): -346.56511
Enthalpy at 298.15 K (Hartree): -346.564166
Free energy at 298.15 K (Hartree): -346.599531
Heat capacity at 298.15 K (cal/mol K): 23.113
Atomization energy at 0 K (kcal/mol): -1616.6621043531
Atomization energy at 298.15 K (kcal/mol): -1627.511107454
Atomization enthalpy at 298.15 K (kcal/mol): -1636.401654966
Atomization free energy at 298.15 K (kcal/mol): -1508.132540276