Molecule SMILES: N#CC1NC2CNC1C2
Rotational constants A, B, C (GHz): 3.12943, 1.4663, 1.36297
Dipole moment mu (Debye): 6.0564
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1003.2553
Zero-point vibrational energy (Hartree): 0.152342
Internal energy at 0 K (Hartree): -398.129887
Internal energy at 298.15 K (Hartree): -398.122771
Enthalpy at 298.15 K (Hartree): -398.121827
Free energy at 298.15 K (Hartree): -398.161447
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1754.022569435
Atomization energy at 298.15 K (kcal/mol): -1765.554929837
Atomization enthalpy at 298.15 K (kcal/mol): -1775.63084185
Atomization free energy at 298.15 K (kcal/mol): -1630.589039099