Molecule SMILES: Cn1cc([nH]c1=O)C#C
Rotational constants A, B, C (GHz): 4.0924, 1.10491, 0.87484
Dipole moment mu (Debye): 2.9471
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1257.3456
Zero-point vibrational energy (Hartree): 0.112436
Internal energy at 0 K (Hartree): -416.839035
Internal energy at 298.15 K (Hartree): -416.830419
Enthalpy at 298.15 K (Hartree): -416.829475
Free energy at 298.15 K (Hartree): -416.872301
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1584.123880176
Atomization energy at 298.15 K (kcal/mol): -1592.049318846
Atomization enthalpy at 298.15 K (kcal/mol): -1600.346242844
Atomization free energy at 298.15 K (kcal/mol): -1481.869406099