Molecule SMILES: N#CC12CC3NC1C3N2
Rotational constants A, B, C (GHz): 3.55211, 1.47621, 1.38611
Dipole moment mu (Debye): 4.2143
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 952.2773
Zero-point vibrational energy (Hartree): 0.128022
Internal energy at 0 K (Hartree): -396.883026
Internal energy at 298.15 K (Hartree): -396.876598
Enthalpy at 298.15 K (Hartree): -396.875654
Free energy at 298.15 K (Hartree): -396.913779
Heat capacity at 298.15 K (cal/mol K): 26.361
Atomization energy at 0 K (kcal/mol): -1599.4576901
Atomization energy at 298.15 K (kcal/mol): -1609.644671206
Atomization enthalpy at 298.15 K (kcal/mol): -1618.534591209
Atomization free energy at 298.15 K (kcal/mol): -1488.888721773