Molecule SMILES: c1c(nn[nH]1)C#CC=O
Rotational constants A, B, C (GHz): 8.30008, 0.6654, 0.61602
Dipole moment mu (Debye): 4.7029
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1640.5664
Zero-point vibrational energy (Hartree): 0.078171
Internal energy at 0 K (Hartree): -431.641345
Internal energy at 298.15 K (Hartree): -431.633701
Enthalpy at 298.15 K (Hartree): -431.632756
Free energy at 298.15 K (Hartree): -431.674847
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1311.8100745361
Atomization energy at 298.15 K (kcal/mol): -1317.679166213
Atomization enthalpy at 298.15 K (kcal/mol): -1324.196474687
Atomization free energy at 298.15 K (kcal/mol): -1229.4520283221