Molecule SMILES: CC#Cc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.72433, 0.96169, 0.76799
Dipole moment mu (Debye): 2.7604
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1428.2804
Zero-point vibrational energy (Hartree): 0.113144
Internal energy at 0 K (Hartree): -416.811089
Internal energy at 298.15 K (Hartree): -416.802307
Enthalpy at 298.15 K (Hartree): -416.801363
Free energy at 298.15 K (Hartree): -416.846152
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1566.5875136621
Atomization energy at 298.15 K (kcal/mol): -1574.408785838
Atomization enthalpy at 298.15 K (kcal/mol): -1582.705709836
Atomization free energy at 298.15 K (kcal/mol): -1465.4606732581