Molecule SMILES: CCN1CC1C1CC1C
Rotational constants A, B, C (GHz): 3.84786, 0.82077, 0.73142
Dipole moment mu (Debye): 1.3052
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1672.7404
Zero-point vibrational energy (Hartree): 0.216418
Internal energy at 0 K (Hartree): -368.37243
Internal energy at 298.15 K (Hartree): -368.362211
Enthalpy at 298.15 K (Hartree): -368.361267
Free energy at 298.15 K (Hartree): -368.408369
Heat capacity at 298.15 K (cal/mol K): 38.016
Atomization energy at 0 K (kcal/mol): -2202.743587682
Atomization energy at 298.15 K (kcal/mol): -2217.6613591391
Atomization enthalpy at 298.15 K (kcal/mol): -2231.295247182
Atomization free energy at 298.15 K (kcal/mol): -2042.561247779