Molecule SMILES: C#Cc1cnoc1CO
Rotational constants A, B, C (GHz): 2.24664, 1.68198, 0.98531
Dipole moment mu (Debye): 2.6673
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1116.1248
Zero-point vibrational energy (Hartree): 0.099854
Internal energy at 0 K (Hartree): -436.641602
Internal energy at 298.15 K (Hartree): -436.633383
Enthalpy at 298.15 K (Hartree): -436.632439
Free energy at 298.15 K (Hartree): -436.675091
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1472.503834274
Atomization energy at 298.15 K (kcal/mol): -1479.789841273
Atomization enthalpy at 298.15 K (kcal/mol): -1487.493769266
Atomization free energy at 298.15 K (kcal/mol): -1377.126858837