Molecule SMILES: C#CCNc1nc[nH]n1
Rotational constants A, B, C (GHz): 3.90334, 1.00465, 0.94946
Dipole moment mu (Debye): 1.8513
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1248.7087
Zero-point vibrational energy (Hartree): 0.114371
Internal energy at 0 K (Hartree): -412.969908
Internal energy at 298.15 K (Hartree): -412.961765
Enthalpy at 298.15 K (Hartree): -412.96082
Free energy at 298.15 K (Hartree): -413.00365
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1505.372755694
Atomization energy at 298.15 K (kcal/mol): -1513.594378612
Atomization enthalpy at 298.15 K (kcal/mol): -1521.890675101
Atomization free energy at 298.15 K (kcal/mol): -1403.056785735