Molecule SMILES: C#Cc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 6.8747, 1.34189, 1.12274
Dipole moment mu (Debye): 1.7961
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 966.2839
Zero-point vibrational energy (Hartree): 0.084717
Internal energy at 0 K (Hartree): -377.535726
Internal energy at 298.15 K (Hartree): -377.528833
Enthalpy at 298.15 K (Hartree): -377.527889
Free energy at 298.15 K (Hartree): -377.566584
Heat capacity at 298.15 K (cal/mol K): 26.053
Atomization energy at 0 K (kcal/mol): -1297.985423757
Atomization energy at 298.15 K (kcal/mol): -1304.3257746931
Atomization enthalpy at 298.15 K (kcal/mol): -1310.844338185
Atomization free energy at 298.15 K (kcal/mol): -1216.717988185