Molecule SMILES: C#CC(=O)c1ccno1
Rotational constants A, B, C (GHz): 3.62333, 1.28718, 0.94978
Dipole moment mu (Debye): 0.5318
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1120.8611
Zero-point vibrational energy (Hartree): 0.076655
Internal energy at 0 K (Hartree): -435.451145
Internal energy at 298.15 K (Hartree): -435.443667
Enthalpy at 298.15 K (Hartree): -435.442723
Free energy at 298.15 K (Hartree): -435.483845
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1353.3329725751
Atomization energy at 298.15 K (kcal/mol): -1359.306858255
Atomization enthalpy at 298.15 K (kcal/mol): -1365.824794238
Atomization free energy at 298.15 K (kcal/mol): -1270.8318543091