Molecule SMILES: OCC1=CC2COC2C1
Rotational constants A, B, C (GHz): 3.83389, 1.06994, 0.94547
Dipole moment mu (Debye): 1.9415
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1272.7082
Zero-point vibrational energy (Hartree): 0.160043
Internal energy at 0 K (Hartree): -423.01269
Internal energy at 298.15 K (Hartree): -423.004442
Enthalpy at 298.15 K (Hartree): -423.003498
Free energy at 298.15 K (Hartree): -423.045891
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1853.2838255821
Atomization energy at 298.15 K (kcal/mol): -1864.9950260491
Atomization enthalpy at 298.15 K (kcal/mol): -1875.663934067
Atomization free energy at 298.15 K (kcal/mol): -1724.6068300421