Molecule SMILES: CC1=CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.38416, 2.0412, 1.78548
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 784.6309
Zero-point vibrational energy (Hartree): 0.13124
Internal energy at 0 K (Hartree): -346.562267
Internal energy at 298.15 K (Hartree): -346.555964
Enthalpy at 298.15 K (Hartree): -346.55502
Free energy at 298.15 K (Hartree): -346.59239
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1611.5058629001
Atomization energy at 298.15 K (kcal/mol): -1621.7719101401
Atomization enthalpy at 298.15 K (kcal/mol): -1630.662457652
Atomization free energy at 298.15 K (kcal/mol): -1503.6514985071