Molecule SMILES: CC1CC2=CCCCC12
Rotational constants A, B, C (GHz): 2.82511, 1.376, 1.11668
Dipole moment mu (Debye): 0.3134
Isotropic polarizability alpha (Bohr^3): 92.24
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1211.3718
Zero-point vibrational energy (Hartree): 0.208307
Internal energy at 0 K (Hartree): -351.16679
Internal energy at 298.15 K (Hartree): -351.158508
Enthalpy at 298.15 K (Hartree): -351.157563
Free energy at 298.15 K (Hartree): -351.199218
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -2222.64942818
Atomization energy at 298.15 K (kcal/mol): -2237.8947593351
Atomization enthalpy at 298.15 K (kcal/mol): -2250.935023864
Atomization free energy at 298.15 K (kcal/mol): -2067.257491983