Molecule SMILES: CC1CC2CC1C=C2C
Rotational constants A, B, C (GHz): 2.50055, 1.49521, 1.35894
Dipole moment mu (Debye): 0.3027
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1129.486
Zero-point vibrational energy (Hartree): 0.208133
Internal energy at 0 K (Hartree): -351.181909
Internal energy at 298.15 K (Hartree): -351.173618
Enthalpy at 298.15 K (Hartree): -351.172674
Free energy at 298.15 K (Hartree): -351.214187
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -2232.1367367511
Atomization energy at 298.15 K (kcal/mol): -2247.3764203251
Atomization enthalpy at 298.15 K (kcal/mol): -2260.417312363
Atomization free energy at 298.15 K (kcal/mol): -2076.650674204