Molecule SMILES: c1cncnc1N2CC2
Rotational constants A, B, C (GHz): 4.56515, 1.22901, 1.0085
Dipole moment mu (Debye): 3.1087
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1140.7748
Zero-point vibrational energy (Hartree): 0.127505
Internal energy at 0 K (Hartree): -396.956806
Internal energy at 298.15 K (Hartree): -396.949709
Enthalpy at 298.15 K (Hartree): -396.948765
Free energy at 298.15 K (Hartree): -396.988833
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1645.75530412
Atomization energy at 298.15 K (kcal/mol): -1655.522481705
Atomization enthalpy at 298.15 K (kcal/mol): -1664.412401708
Atomization free energy at 298.15 K (kcal/mol): -1535.985782259