Molecule SMILES: CCN1CC1C1CN1C
Rotational constants A, B, C (GHz): 3.99771, 0.83313, 0.74276
Dipole moment mu (Debye): 0.0696
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1627.7477
Zero-point vibrational energy (Hartree): 0.204568
Internal energy at 0 K (Hartree): -384.403133
Internal energy at 298.15 K (Hartree): -384.39304
Enthalpy at 298.15 K (Hartree): -384.392096
Free energy at 298.15 K (Hartree): -384.438928
Heat capacity at 298.15 K (cal/mol K): 37.065
Atomization energy at 0 K (kcal/mol): -2073.4058251651
Atomization energy at 298.15 K (kcal/mol): -2087.5134825031
Atomization enthalpy at 298.15 K (kcal/mol): -2100.554374541
Atomization free energy at 298.15 K (kcal/mol): -1919.510497933