Molecule SMILES: C#Cc1cc(=O)nc[nH]1
Rotational constants A, B, C (GHz): 3.81659, 1.21575, 0.92204
Dipole moment mu (Debye): 7.4067
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1158.1156
Zero-point vibrational energy (Hartree): 0.090329
Internal energy at 0 K (Hartree): -415.629901
Internal energy at 298.15 K (Hartree): -415.622473
Enthalpy at 298.15 K (Hartree): -415.621529
Free energy at 298.15 K (Hartree): -415.662044
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1453.2330328841
Atomization energy at 298.15 K (kcal/mol): -1460.126846758
Atomization enthalpy at 298.15 K (kcal/mol): -1467.237778746
Atomization free energy at 298.15 K (kcal/mol): -1363.644827972