Molecule SMILES: C#Cc1ncn(n1)C=O
Rotational constants A, B, C (GHz): 4.69877, 1.05237, 0.8598
Dipole moment mu (Debye): 2.5816
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1223.8779
Zero-point vibrational energy (Hartree): 0.077589
Internal energy at 0 K (Hartree): -431.664356
Internal energy at 298.15 K (Hartree): -431.656974
Enthalpy at 298.15 K (Hartree): -431.65603
Free energy at 298.15 K (Hartree): -431.696626
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1326.249684135
Atomization energy at 298.15 K (kcal/mol): -1332.28318317
Atomization enthalpy at 298.15 K (kcal/mol): -1338.801119153
Atomization free energy at 298.15 K (kcal/mol): -1243.118546833