Molecule SMILES: C#CC(=O)c1cnc[nH]1
Rotational constants A, B, C (GHz): 3.7576, 1.22711, 0.92503
Dipole moment mu (Debye): 0.2949
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1155.4814
Zero-point vibrational energy (Hartree): 0.090334
Internal energy at 0 K (Hartree): -415.629182
Internal energy at 298.15 K (Hartree): -415.621652
Enthalpy at 298.15 K (Hartree): -415.620708
Free energy at 298.15 K (Hartree): -415.6617
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1452.7818539131
Atomization energy at 298.15 K (kcal/mol): -1459.6116618691
Atomization enthalpy at 298.15 K (kcal/mol): -1466.722593857
Atomization free energy at 298.15 K (kcal/mol): -1363.4289648761