Molecule SMILES: CC1CC11CCC=C1C
Rotational constants A, B, C (GHz): 2.33514, 1.44915, 1.05785
Dipole moment mu (Debye): 0.2604
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1261.786
Zero-point vibrational energy (Hartree): 0.205865
Internal energy at 0 K (Hartree): -351.170614
Internal energy at 298.15 K (Hartree): -351.161255
Enthalpy at 298.15 K (Hartree): -351.160311
Free energy at 298.15 K (Hartree): -351.20438
Heat capacity at 298.15 K (cal/mol K): 36.25
Atomization energy at 0 K (kcal/mol): -2225.049022596
Atomization energy at 298.15 K (kcal/mol): -2239.6185265581
Atomization enthalpy at 298.15 K (kcal/mol): -2252.659418596
Atomization free energy at 298.15 K (kcal/mol): -2070.4966934411