Molecule SMILES: N#CC1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.17645, 1.60775, 1.01863
Dipole moment mu (Debye): 4.4092
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1184.4239
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -382.041629
Internal energy at 298.15 K (Hartree): -382.033135
Enthalpy at 298.15 K (Hartree): -382.032191
Free energy at 298.15 K (Hartree): -382.075289
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1847.244051457
Atomization energy at 298.15 K (kcal/mol): -1858.8008847101
Atomization enthalpy at 298.15 K (kcal/mol): -1869.469792728
Atomization free energy at 298.15 K (kcal/mol): -1718.750916054