Molecule SMILES: CC1CC2CCC(C)=C12
Rotational constants A, B, C (GHz): 2.19076, 1.63209, 1.02831
Dipole moment mu (Debye): 0.2538
Isotropic polarizability alpha (Bohr^3): 94.06
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1254.0888
Zero-point vibrational energy (Hartree): 0.206326
Internal energy at 0 K (Hartree): -351.157215
Internal energy at 298.15 K (Hartree): -351.148157
Enthalpy at 298.15 K (Hartree): -351.147212
Free energy at 298.15 K (Hartree): -351.190611
Heat capacity at 298.15 K (cal/mol K): 35.287
Atomization energy at 0 K (kcal/mol): -2216.6410295051
Atomization energy at 298.15 K (kcal/mol): -2231.3994136761
Atomization enthalpy at 298.15 K (kcal/mol): -2244.439678205
Atomization free energy at 298.15 K (kcal/mol): -2061.85652202