Molecule SMILES: C#Cc1ncc(=O)on1
Rotational constants A, B, C (GHz): 5.92282, 1.08916, 0.91999
Dipole moment mu (Debye): 3.1307
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.1186
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1139.6854
Zero-point vibrational energy (Hartree): 0.064373
Internal energy at 0 K (Hartree): -451.49344
Internal energy at 298.15 K (Hartree): -451.486226
Enthalpy at 298.15 K (Hartree): -451.485282
Free energy at 298.15 K (Hartree): -451.525514
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1231.2692943861
Atomization energy at 298.15 K (kcal/mol): -1236.519662189
Atomization enthalpy at 298.15 K (kcal/mol): -1242.444602167
Atomization free energy at 298.15 K (kcal/mol): -1154.752729453