Molecule SMILES: CC1C2C=C(C)C1C2C
Rotational constants A, B, C (GHz): 2.23239, 1.51555, 1.18198
Dipole moment mu (Debye): 0.2862
Isotropic polarizability alpha (Bohr^3): 91.72
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1214.479
Zero-point vibrational energy (Hartree): 0.205653
Internal energy at 0 K (Hartree): -351.137211
Internal energy at 298.15 K (Hartree): -351.128094
Enthalpy at 298.15 K (Hartree): -351.12715
Free energy at 298.15 K (Hartree): -351.170265
Heat capacity at 298.15 K (cal/mol K): 36.114
Atomization energy at 0 K (kcal/mol): -2204.088339469
Atomization energy at 298.15 K (kcal/mol): -2218.8097006091
Atomization enthalpy at 298.15 K (kcal/mol): -2231.850592647
Atomization free energy at 298.15 K (kcal/mol): -2049.089223906