Molecule SMILES: CC1CC2(C)CC2C=C1
Rotational constants A, B, C (GHz): 2.53515, 1.45494, 1.19513
Dipole moment mu (Debye): 0.3113
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1184.9317
Zero-point vibrational energy (Hartree): 0.207157
Internal energy at 0 K (Hartree): -351.167987
Internal energy at 298.15 K (Hartree): -351.15921
Enthalpy at 298.15 K (Hartree): -351.158265
Free energy at 298.15 K (Hartree): -351.200631
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -2223.400556453
Atomization energy at 298.15 K (kcal/mol): -2238.3352706531
Atomization enthalpy at 298.15 K (kcal/mol): -2251.375535182
Atomization free energy at 298.15 K (kcal/mol): -2068.1441622