Molecule SMILES: N#CC12C3NC1C=CC23
Rotational constants A, B, C (GHz): 3.31386, 1.5073, 1.4104
Dipole moment mu (Debye): 4.6867
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 945.1377
Zero-point vibrational energy (Hartree): 0.115472
Internal energy at 0 K (Hartree): -379.640905
Internal energy at 298.15 K (Hartree): -379.634417
Enthalpy at 298.15 K (Hartree): -379.633473
Free energy at 298.15 K (Hartree): -379.671727
Heat capacity at 298.15 K (cal/mol K): 26.203
Atomization energy at 0 K (kcal/mol): -1596.471374769
Atomization energy at 298.15 K (kcal/mol): -1605.7327801
Atomization enthalpy at 298.15 K (kcal/mol): -1614.029704098
Atomization free energy at 298.15 K (kcal/mol): -1492.939292368