Molecule SMILES: Cn1c(n[nH]c1=O)C#C
Rotational constants A, B, C (GHz): 3.46619, 1.37301, 0.9896
Dipole moment mu (Debye): 2.6824
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1107.3739
Zero-point vibrational energy (Hartree): 0.101094
Internal energy at 0 K (Hartree): -432.877872
Internal energy at 298.15 K (Hartree): -432.869503
Enthalpy at 298.15 K (Hartree): -432.868559
Free energy at 298.15 K (Hartree): -432.911049
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1459.890275865
Atomization energy at 298.15 K (kcal/mol): -1467.081529005
Atomization enthalpy at 298.15 K (kcal/mol): -1474.785456998
Atomization free energy at 298.15 K (kcal/mol): -1363.957327454