Molecule SMILES: N#CC1=CC2C3NC1C23
Rotational constants A, B, C (GHz): 4.33629, 1.34168, 1.18426
Dipole moment mu (Debye): 5.7211
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1013.3312
Zero-point vibrational energy (Hartree): 0.115411
Internal energy at 0 K (Hartree): -379.632318
Internal energy at 298.15 K (Hartree): -379.625837
Enthalpy at 298.15 K (Hartree): -379.624892
Free energy at 298.15 K (Hartree): -379.663212
Heat capacity at 298.15 K (cal/mol K): 26.1
Atomization energy at 0 K (kcal/mol): -1591.082954986
Atomization energy at 298.15 K (kcal/mol): -1600.34875288
Atomization enthalpy at 298.15 K (kcal/mol): -1608.645049369
Atomization free energy at 298.15 K (kcal/mol): -1487.596053233