Molecule SMILES: CCCN1CC1C1CN1
Rotational constants A, B, C (GHz): 3.48964, 0.75556, 0.66862
Dipole moment mu (Debye): 0.6827
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1771.69
Zero-point vibrational energy (Hartree): 0.205622
Internal energy at 0 K (Hartree): -384.411103
Internal energy at 298.15 K (Hartree): -384.401153
Enthalpy at 298.15 K (Hartree): -384.400209
Free energy at 298.15 K (Hartree): -384.446989
Heat capacity at 298.15 K (cal/mol K): 36.389
Atomization energy at 0 K (kcal/mol): -2078.4070718951
Atomization energy at 298.15 K (kcal/mol): -2092.6044630201
Atomization enthalpy at 298.15 K (kcal/mol): -2105.645355058
Atomization free energy at 298.15 K (kcal/mol): -1924.568847982