Molecule SMILES: CC(=O)Cn1ccnc1
Rotational constants A, B, C (GHz): 4.65741, 0.96969, 0.88894
Dipole moment mu (Debye): 5.3558
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1321.2181
Zero-point vibrational energy (Hartree): 0.135907
Internal energy at 0 K (Hartree): -418.057847
Internal energy at 298.15 K (Hartree): -418.049172
Enthalpy at 298.15 K (Hartree): -418.048228
Free energy at 298.15 K (Hartree): -418.09303
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1721.08775957
Atomization energy at 298.15 K (kcal/mol): -1730.753280697
Atomization enthalpy at 298.15 K (kcal/mol): -1740.236196705
Atomization free energy at 298.15 K (kcal/mol): -1606.665258474