Molecule SMILES: C1CC=C(C1)C2CCC2
Rotational constants A, B, C (GHz): 4.18263, 0.90782, 0.86139
Dipole moment mu (Debye): 0.152
Isotropic polarizability alpha (Bohr^3): 93.46
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1476.1444
Zero-point vibrational energy (Hartree): 0.208152
Internal energy at 0 K (Hartree): -351.165264
Internal energy at 298.15 K (Hartree): -351.156662
Enthalpy at 298.15 K (Hartree): -351.155718
Free energy at 298.15 K (Hartree): -351.199136
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -2221.691849446
Atomization energy at 298.15 K (kcal/mol): -2236.7363777211
Atomization enthalpy at 298.15 K (kcal/mol): -2249.777269759
Atomization free energy at 298.15 K (kcal/mol): -2067.2060362451