Molecule SMILES: C#Cc1cnc([nH]1)CO
Rotational constants A, B, C (GHz): 3.81855, 1.03556, 0.82057
Dipole moment mu (Debye): 3.1901
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1325.1088
Zero-point vibrational energy (Hartree): 0.11279
Internal energy at 0 K (Hartree): -416.813242
Internal energy at 298.15 K (Hartree): -416.804684
Enthalpy at 298.15 K (Hartree): -416.80374
Free energy at 298.15 K (Hartree): -416.847032
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1567.938540539
Atomization energy at 298.15 K (kcal/mol): -1575.9003747311
Atomization enthalpy at 298.15 K (kcal/mol): -1584.197298729
Atomization free energy at 298.15 K (kcal/mol): -1466.0128811781