Molecule SMILES: C#Cc1cnoc(=O)n1
Rotational constants A, B, C (GHz): 3.78179, 1.27887, 0.95569
Dipole moment mu (Debye): 5.9628
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.1264
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1099.3922
Zero-point vibrational energy (Hartree): 0.064337
Internal energy at 0 K (Hartree): -451.499411
Internal energy at 298.15 K (Hartree): -451.492111
Enthalpy at 298.15 K (Hartree): -451.491167
Free energy at 298.15 K (Hartree): -451.531922
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1235.0161506251
Atomization energy at 298.15 K (kcal/mol): -1240.212552654
Atomization enthalpy at 298.15 K (kcal/mol): -1246.137492632
Atomization free energy at 298.15 K (kcal/mol): -1158.7738071251