Molecule SMILES: CC(O)C1=NC=CC=N1
Rotational constants A, B, C (GHz): 3.56826, 1.2608, 1.00356
Dipole moment mu (Debye): 3.7615
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1176.0288
Zero-point vibrational energy (Hartree): 0.137463
Internal energy at 0 K (Hartree): -418.066076
Internal energy at 298.15 K (Hartree): -418.05803
Enthalpy at 298.15 K (Hartree): -418.057086
Free energy at 298.15 K (Hartree): -418.099289
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1726.2515311311
Atomization energy at 298.15 K (kcal/mol): -1736.311755419
Atomization enthalpy at 298.15 K (kcal/mol): -1745.794671427
Atomization free energy at 298.15 K (kcal/mol): -1610.592837305