Molecule SMILES: C1CC2(C1)CCC=CC2
Rotational constants A, B, C (GHz): 3.09864, 1.30757, 1.15423
Dipole moment mu (Debye): 0.1566
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1189.3403
Zero-point vibrational energy (Hartree): 0.208452
Internal energy at 0 K (Hartree): -351.167703
Internal energy at 298.15 K (Hartree): -351.159574
Enthalpy at 298.15 K (Hartree): -351.158629
Free energy at 298.15 K (Hartree): -351.200112
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -2223.2223438971
Atomization energy at 298.15 K (kcal/mol): -2238.5636839291
Atomization enthalpy at 298.15 K (kcal/mol): -2251.603948458
Atomization free energy at 298.15 K (kcal/mol): -2067.818485029