Molecule SMILES: c1nc(on1)C#CC=O
Rotational constants A, B, C (GHz): 8.67172, 0.68138, 0.63174
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.1144
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1594.0778
Zero-point vibrational energy (Hartree): 0.065384
Internal energy at 0 K (Hartree): -451.510531
Internal energy at 298.15 K (Hartree): -451.502957
Enthalpy at 298.15 K (Hartree): -451.502013
Free energy at 298.15 K (Hartree): -451.544436
Heat capacity at 298.15 K (cal/mol K): 24.953
Atomization energy at 0 K (kcal/mol): -1241.9940507051
Atomization energy at 298.15 K (kcal/mol): -1247.0185152681
Atomization enthalpy at 298.15 K (kcal/mol): -1252.943455246
Atomization free energy at 298.15 K (kcal/mol): -1166.6264547511