Molecule SMILES: C#Cc1cn(cn1)C=O
Rotational constants A, B, C (GHz): 7.17427, 0.90318, 0.80219
Dipole moment mu (Debye): 2.8618
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1310.4692
Zero-point vibrational energy (Hartree): 0.089292
Internal energy at 0 K (Hartree): -415.628129
Internal energy at 298.15 K (Hartree): -415.620522
Enthalpy at 298.15 K (Hartree): -415.619578
Free energy at 298.15 K (Hartree): -415.660464
Heat capacity at 298.15 K (cal/mol K): 27.76
Atomization energy at 0 K (kcal/mol): -1452.121086936
Atomization energy at 298.15 K (kcal/mol): -1458.902576699
Atomization enthalpy at 298.15 K (kcal/mol): -1466.013508687
Atomization free energy at 298.15 K (kcal/mol): -1362.653363752