Molecule SMILES: C1CC2CC3CC1C2C3
Rotational constants A, B, C (GHz): 2.67939, 1.88408, 1.63113
Dipole moment mu (Debye): 0.12
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.357
Electronic spatial extent r2 (Bohr^2): 972.5222
Zero-point vibrational energy (Hartree): 0.212395
Internal energy at 0 K (Hartree): -351.2006
Internal energy at 298.15 K (Hartree): -351.193944
Enthalpy at 298.15 K (Hartree): -351.193
Free energy at 298.15 K (Hartree): -351.231407
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -2243.8655074701
Atomization energy at 298.15 K (kcal/mol): -2260.1311682591
Atomization enthalpy at 298.15 K (kcal/mol): -2273.172060297
Atomization free energy at 298.15 K (kcal/mol): -2087.456379184