Molecule SMILES: CCC1CC1CN1CC1
Rotational constants A, B, C (GHz): 4.03074, 0.7156, 0.6859
Dipole moment mu (Debye): 0.9897
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1785.5019
Zero-point vibrational energy (Hartree): 0.217015
Internal energy at 0 K (Hartree): -368.369202
Internal energy at 298.15 K (Hartree): -368.359199
Enthalpy at 298.15 K (Hartree): -368.358255
Free energy at 298.15 K (Hartree): -368.404962
Heat capacity at 298.15 K (cal/mol K): 37.144
Atomization energy at 0 K (kcal/mol): -2200.71798863
Atomization energy at 298.15 K (kcal/mol): -2215.7713020311
Atomization enthalpy at 298.15 K (kcal/mol): -2229.405190074
Atomization free energy at 298.15 K (kcal/mol): -2040.4233246161