Molecule SMILES: CC1C=C2CCC2C1C
Rotational constants A, B, C (GHz): 2.91072, 1.38949, 1.09807
Dipole moment mu (Debye): 0.3363
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1212.7817
Zero-point vibrational energy (Hartree): 0.206946
Internal energy at 0 K (Hartree): -351.145713
Internal energy at 298.15 K (Hartree): -351.137097
Enthalpy at 298.15 K (Hartree): -351.136153
Free energy at 298.15 K (Hartree): -351.178409
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -2209.423420987
Atomization energy at 298.15 K (kcal/mol): -2224.4591641361
Atomization enthalpy at 298.15 K (kcal/mol): -2237.500056174
Atomization free energy at 298.15 K (kcal/mol): -2054.199657202