Molecule SMILES: CC1CC2CCC=C2C1
Rotational constants A, B, C (GHz): 3.80297, 1.13394, 0.94329
Dipole moment mu (Debye): 0.3724
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1333.2159
Zero-point vibrational energy (Hartree): 0.208428
Internal energy at 0 K (Hartree): -351.191041
Internal energy at 298.15 K (Hartree): -351.182732
Enthalpy at 298.15 K (Hartree): -351.181788
Free energy at 298.15 K (Hartree): -351.223836
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -2237.867148939
Atomization energy at 298.15 K (kcal/mol): -2253.0955373511
Atomization enthalpy at 298.15 K (kcal/mol): -2266.136429389
Atomization free energy at 298.15 K (kcal/mol): -2082.7055085451