Molecule SMILES: CCC1=CC2COC2C1
Rotational constants A, B, C (GHz): 4.15247, 1.02142, 0.9303
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1348.0145
Zero-point vibrational energy (Hartree): 0.183732
Internal energy at 0 K (Hartree): -387.093032
Internal energy at 298.15 K (Hartree): -387.084604
Enthalpy at 298.15 K (Hartree): -387.08366
Free energy at 298.15 K (Hartree): -387.126485
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -2040.0323865091
Atomization energy at 298.15 K (kcal/mol): -2053.4083683531
Atomization enthalpy at 298.15 K (kcal/mol): -2065.263268381
Atomization free energy at 298.15 K (kcal/mol): -1898.3985851371