Molecule SMILES: N#CC1NCC1N1CC1
Rotational constants A, B, C (GHz): 2.24455, 1.57668, 1.01105
Dipole moment mu (Debye): 5.1704
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1173.0717
Zero-point vibrational energy (Hartree): 0.14859
Internal energy at 0 K (Hartree): -398.075238
Internal energy at 298.15 K (Hartree): -398.066851
Enthalpy at 298.15 K (Hartree): -398.065907
Free energy at 298.15 K (Hartree): -398.108824
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1719.729830094
Atomization energy at 298.15 K (kcal/mol): -1730.464626557
Atomization enthalpy at 298.15 K (kcal/mol): -1740.54053857
Atomization free energy at 298.15 K (kcal/mol): -1597.567632992