Molecule SMILES: C#Cc1conc1CO
Rotational constants A, B, C (GHz): 2.28975, 1.47841, 0.90459
Dipole moment mu (Debye): 2.9493
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1193.1074
Zero-point vibrational energy (Hartree): 0.099676
Internal energy at 0 K (Hartree): -436.641155
Internal energy at 298.15 K (Hartree): -436.632818
Enthalpy at 298.15 K (Hartree): -436.631874
Free energy at 298.15 K (Hartree): -436.674657
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1472.2233377511
Atomization energy at 298.15 K (kcal/mol): -1479.435298688
Atomization enthalpy at 298.15 K (kcal/mol): -1487.139226681
Atomization free energy at 298.15 K (kcal/mol): -1376.8545199311