Molecule SMILES: CC1=C2CCC2CCC1
Rotational constants A, B, C (GHz): 2.06953, 1.7997, 1.03711
Dipole moment mu (Debye): 0.137
Isotropic polarizability alpha (Bohr^3): 93.85
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1231.0351
Zero-point vibrational energy (Hartree): 0.207797
Internal energy at 0 K (Hartree): -351.17202
Internal energy at 298.15 K (Hartree): -351.163463
Enthalpy at 298.15 K (Hartree): -351.162519
Free energy at 298.15 K (Hartree): -351.204772
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -2225.93130025
Atomization energy at 298.15 K (kcal/mol): -2241.0040664301
Atomization enthalpy at 298.15 K (kcal/mol): -2254.044958468
Atomization free energy at 298.15 K (kcal/mol): -2070.7426769691