Molecule SMILES: N#CC1=NCC2CCN12
Rotational constants A, B, C (GHz): 3.14149, 1.51053, 1.11833
Dipole moment mu (Debye): 5.3357
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1057.4158
Zero-point vibrational energy (Hartree): 0.127026
Internal energy at 0 K (Hartree): -396.928726
Internal energy at 298.15 K (Hartree): -396.921422
Enthalpy at 298.15 K (Hartree): -396.920478
Free energy at 298.15 K (Hartree): -396.960886
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1628.1348514
Atomization energy at 298.15 K (kcal/mol): -1637.772134622
Atomization enthalpy at 298.15 K (kcal/mol): -1646.662054625
Atomization free energy at 298.15 K (kcal/mol): -1518.448788236