Molecule SMILES: N#CC1NC11CC2NC12
Rotational constants A, B, C (GHz): 3.61525, 1.16261, 1.08234
Dipole moment mu (Debye): 6.2546
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1133.1699
Zero-point vibrational energy (Hartree): 0.125369
Internal energy at 0 K (Hartree): -396.858283
Internal energy at 298.15 K (Hartree): -396.850754
Enthalpy at 298.15 K (Hartree): -396.84981
Free energy at 298.15 K (Hartree): -396.890562
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1583.931234913
Atomization energy at 298.15 K (kcal/mol): -1593.42732861
Atomization enthalpy at 298.15 K (kcal/mol): -1602.317248613
Atomization free energy at 298.15 K (kcal/mol): -1474.31984532