Molecule SMILES: C#Cc1coc(c1N)N
Rotational constants A, B, C (GHz): 3.41329, 1.26938, 0.93087
Dipole moment mu (Debye): 1.3949
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1187.0586
Zero-point vibrational energy (Hartree): 0.112646
Internal energy at 0 K (Hartree): -416.7977
Internal energy at 298.15 K (Hartree): -416.789063
Enthalpy at 298.15 K (Hartree): -416.788119
Free energy at 298.15 K (Hartree): -416.830526
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1558.185795661
Atomization energy at 298.15 K (kcal/mol): -1566.098056642
Atomization enthalpy at 298.15 K (kcal/mol): -1574.39498064
Atomization free energy at 298.15 K (kcal/mol): -1455.655217624