Molecule SMILES: CCC1=C(COCC1)C
Rotational constants A, B, C (GHz): 2.30911, 1.32165, 0.9254
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1357.2936
Zero-point vibrational energy (Hartree): 0.205829
Internal energy at 0 K (Hartree): -388.310155
Internal energy at 298.15 K (Hartree): -388.300368
Enthalpy at 298.15 K (Hartree): -388.299424
Free energy at 298.15 K (Hartree): -388.344928
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2175.9364032021
Atomization energy at 298.15 K (kcal/mol): -2190.2367058031
Atomization enthalpy at 298.15 K (kcal/mol): -2203.277597841
Atomization free energy at 298.15 K (kcal/mol): -2021.7599519381