Molecule SMILES: CN1CC1CC1CCC1
Rotational constants A, B, C (GHz): 3.73091, 0.80144, 0.76516
Dipole moment mu (Debye): 1.1849
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1634.3653
Zero-point vibrational energy (Hartree): 0.217623
Internal energy at 0 K (Hartree): -368.369943
Internal energy at 298.15 K (Hartree): -368.36035
Enthalpy at 298.15 K (Hartree): -368.359406
Free energy at 298.15 K (Hartree): -368.405124
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -2201.182972799
Atomization energy at 298.15 K (kcal/mol): -2216.49356489
Atomization enthalpy at 298.15 K (kcal/mol): -2230.127452933
Atomization free energy at 298.15 K (kcal/mol): -2040.524981074