Molecule SMILES: C#Cc1conc1C=O
Rotational constants A, B, C (GHz): 2.2247, 1.62124, 0.93781
Dipole moment mu (Debye): 4.7286
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1127.4621
Zero-point vibrational energy (Hartree): 0.076095
Internal energy at 0 K (Hartree): -435.447615
Internal energy at 298.15 K (Hartree): -435.439988
Enthalpy at 298.15 K (Hartree): -435.439044
Free energy at 298.15 K (Hartree): -435.480249
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1351.117865805
Atomization energy at 298.15 K (kcal/mol): -1356.9982526441
Atomization enthalpy at 298.15 K (kcal/mol): -1363.5161886271
Atomization free energy at 298.15 K (kcal/mol): -1268.575331945