Molecule SMILES: C#Cc1c(cn[nH]1)CO
Rotational constants A, B, C (GHz): 2.21487, 1.49326, 0.91144
Dipole moment mu (Debye): 2.8169
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1208.0307
Zero-point vibrational energy (Hartree): 0.112928
Internal energy at 0 K (Hartree): -416.78867
Internal energy at 298.15 K (Hartree): -416.780117
Enthalpy at 298.15 K (Hartree): -416.779173
Free energy at 298.15 K (Hartree): -416.822799
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1552.5193893911
Atomization energy at 298.15 K (kcal/mol): -1560.484361128
Atomization enthalpy at 298.15 K (kcal/mol): -1568.781285126
Atomization free energy at 298.15 K (kcal/mol): -1450.806455581