Molecule SMILES: C#Cc1nc(=O)onn1
Rotational constants A, B, C (GHz): 3.87598, 1.29952, 0.97322
Dipole moment mu (Debye): 4.5167
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.1429
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1070.2717
Zero-point vibrational energy (Hartree): 0.051436
Internal energy at 0 K (Hartree): -467.52974
Internal energy at 298.15 K (Hartree): -467.522354
Enthalpy at 298.15 K (Hartree): -467.52141
Free energy at 298.15 K (Hartree): -467.562711
Heat capacity at 298.15 K (cal/mol K): 25.882
Atomization energy at 0 K (kcal/mol): -1105.443699742
Atomization energy at 298.15 K (kcal/mol): -1109.6969557441
Atomization enthalpy at 298.15 K (kcal/mol): -1115.028899717
Atomization free energy at 298.15 K (kcal/mol): -1035.867384349