Molecule SMILES: C#Cc1cc(ncn1)O
Rotational constants A, B, C (GHz): 3.85186, 1.22036, 0.92674
Dipole moment mu (Debye): 1.3533
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1156.784
Zero-point vibrational energy (Hartree): 0.090686
Internal energy at 0 K (Hartree): -415.64136
Internal energy at 298.15 K (Hartree): -415.634208
Enthalpy at 298.15 K (Hartree): -415.633263
Free energy at 298.15 K (Hartree): -415.673042
Heat capacity at 298.15 K (cal/mol K): 27.233
Atomization energy at 0 K (kcal/mol): -1460.4236585151
Atomization energy at 298.15 K (kcal/mol): -1467.4906648731
Atomization enthalpy at 298.15 K (kcal/mol): -1474.600969352
Atomization free energy at 298.15 K (kcal/mol): -1370.5461719541