Molecule SMILES: C#Cc1cnnn1C=O
Rotational constants A, B, C (GHz): 2.32722, 1.72842, 0.99181
Dipole moment mu (Debye): 5.3475
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1074.6899
Zero-point vibrational energy (Hartree): 0.07696
Internal energy at 0 K (Hartree): -431.640184
Internal energy at 298.15 K (Hartree): -431.632725
Enthalpy at 298.15 K (Hartree): -431.631781
Free energy at 298.15 K (Hartree): -431.672471
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1311.081536587
Atomization energy at 298.15 K (kcal/mol): -1317.066717429
Atomization enthalpy at 298.15 K (kcal/mol): -1323.584653412
Atomization free energy at 298.15 K (kcal/mol): -1227.961066938