Molecule SMILES: CCC1CCC2CC12C
Rotational constants A, B, C (GHz): 2.3381, 1.34323, 1.01782
Dipole moment mu (Debye): 0.1754
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1327.5178
Zero-point vibrational energy (Hartree): 0.229996
Internal energy at 0 K (Hartree): -352.374531
Internal energy at 298.15 K (Hartree): -352.365051
Enthalpy at 298.15 K (Hartree): -352.364107
Free energy at 298.15 K (Hartree): -352.40833
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -2352.666155435
Atomization energy at 298.15 K (kcal/mol): -2368.9368362961
Atomization enthalpy at 298.15 K (kcal/mol): -2383.163720344
Atomization free energy at 298.15 K (kcal/mol): -2184.763572305