Molecule SMILES: CCC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 3.67938, 1.04521, 0.95193
Dipole moment mu (Debye): 0.1662
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3584
Electronic spatial extent r2 (Bohr^2): 1372.4238
Zero-point vibrational energy (Hartree): 0.206326
Internal energy at 0 K (Hartree): -351.08738
Internal energy at 298.15 K (Hartree): -351.078728
Enthalpy at 298.15 K (Hartree): -351.077784
Free energy at 298.15 K (Hartree): -351.120571
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -2172.81893849
Atomization energy at 298.15 K (kcal/mol): -2187.8320913151
Atomization enthalpy at 298.15 K (kcal/mol): -2200.872983353
Atomization free energy at 298.15 K (kcal/mol): -2017.90579166