Molecule SMILES: C#CC1=NC2C3CN1C23
Rotational constants A, B, C (GHz): 4.43297, 1.42875, 1.25315
Dipole moment mu (Debye): 1.883
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 980.9299
Zero-point vibrational energy (Hartree): 0.113669
Internal energy at 0 K (Hartree): -379.580125
Internal energy at 298.15 K (Hartree): -379.573447
Enthalpy at 298.15 K (Hartree): -379.572502
Free energy at 298.15 K (Hartree): -379.611075
Heat capacity at 298.15 K (cal/mol K): 26.93
Atomization energy at 0 K (kcal/mol): -1558.331377749
Atomization energy at 298.15 K (kcal/mol): -1567.4735563701
Atomization enthalpy at 298.15 K (kcal/mol): -1575.769852859
Atomization free energy at 298.15 K (kcal/mol): -1454.8796165001