Molecule SMILES: CC1CC2(C)CC1C=C2
Rotational constants A, B, C (GHz): 2.81213, 1.50102, 1.34487
Dipole moment mu (Debye): 0.1921
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1109.12
Zero-point vibrational energy (Hartree): 0.207698
Internal energy at 0 K (Hartree): -351.17827
Internal energy at 298.15 K (Hartree): -351.170039
Enthalpy at 298.15 K (Hartree): -351.169095
Free energy at 298.15 K (Hartree): -351.210194
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -2229.8532315
Atomization energy at 298.15 K (kcal/mol): -2245.1305656141
Atomization enthalpy at 298.15 K (kcal/mol): -2258.171457652
Atomization free energy at 298.15 K (kcal/mol): -2074.1450307671