Molecule SMILES: CC1C2C3CC2C3C1C
Rotational constants A, B, C (GHz): 2.87772, 1.53871, 1.24976
Dipole moment mu (Debye): 0.2032
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3668
Electronic spatial extent r2 (Bohr^2): 1123.249
Zero-point vibrational energy (Hartree): 0.207859
Internal energy at 0 K (Hartree): -351.128172
Internal energy at 298.15 K (Hartree): -351.120143
Enthalpy at 298.15 K (Hartree): -351.119198
Free energy at 298.15 K (Hartree): -351.160291
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -2198.4162856181
Atomization energy at 298.15 K (kcal/mol): -2213.8203765501
Atomization enthalpy at 298.15 K (kcal/mol): -2226.860641079
Atomization free energy at 298.15 K (kcal/mol): -2042.83044914