Molecule SMILES: C#Cc1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.31111, 1.61656, 0.95121
Dipole moment mu (Debye): 2.8793
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1113.3631
Zero-point vibrational energy (Hartree): 0.07807
Internal energy at 0 K (Hartree): -431.642723
Internal energy at 298.15 K (Hartree): -431.635257
Enthalpy at 298.15 K (Hartree): -431.634313
Free energy at 298.15 K (Hartree): -431.675105
Heat capacity at 298.15 K (cal/mol K): 26.737
Atomization energy at 0 K (kcal/mol): -1312.674781938
Atomization energy at 298.15 K (kcal/mol): -1318.655570217
Atomization enthalpy at 298.15 K (kcal/mol): -1325.1735062
Atomization free energy at 298.15 K (kcal/mol): -1229.613925644