Molecule SMILES: C#Cc1nc(co1)C=O
Rotational constants A, B, C (GHz): 4.80798, 1.00008, 0.82788
Dipole moment mu (Debye): 4.28
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1265.9653
Zero-point vibrational energy (Hartree): 0.076594
Internal energy at 0 K (Hartree): -435.486722
Internal energy at 298.15 K (Hartree): -435.47922
Enthalpy at 298.15 K (Hartree): -435.478275
Free energy at 298.15 K (Hartree): -435.519156
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1375.6578602681
Atomization energy at 298.15 K (kcal/mol): -1381.616685732
Atomization enthalpy at 298.15 K (kcal/mol): -1388.133994206
Atomization free energy at 298.15 K (kcal/mol): -1292.989824608