Molecule SMILES: COCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.23516, 0.65102, 0.60015
Dipole moment mu (Debye): 0.953
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1898.0517
Zero-point vibrational energy (Hartree): 0.205855
Internal energy at 0 K (Hartree): -388.294006
Internal energy at 298.15 K (Hartree): -388.284245
Enthalpy at 298.15 K (Hartree): -388.283301
Free energy at 298.15 K (Hartree): -388.329623
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -2165.8027603611
Atomization energy at 298.15 K (kcal/mol): -2180.119378196
Atomization enthalpy at 298.15 K (kcal/mol): -2193.160270234
Atomization free energy at 298.15 K (kcal/mol): -2012.155926693