Molecule SMILES: CC12CC1C=CCCC2
Rotational constants A, B, C (GHz): 2.53658, 1.47679, 1.12635
Dipole moment mu (Debye): 0.4118
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1201.296
Zero-point vibrational energy (Hartree): 0.207956
Internal energy at 0 K (Hartree): -351.162753
Internal energy at 298.15 K (Hartree): -351.154214
Enthalpy at 298.15 K (Hartree): -351.15327
Free energy at 298.15 K (Hartree): -351.195418
Heat capacity at 298.15 K (cal/mol K): 34.608
Atomization energy at 0 K (kcal/mol): -2220.1161743471
Atomization energy at 298.15 K (kcal/mol): -2235.2002356891
Atomization enthalpy at 298.15 K (kcal/mol): -2248.241127727
Atomization free energy at 298.15 K (kcal/mol): -2064.8729577831