Molecule SMILES: CC1=CC(=O)OC1=NC
Rotational constants A, B, C (GHz): 2.283, 1.54895, 0.93341
Dipole moment mu (Debye): 3.1892
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1216.2184
Zero-point vibrational energy (Hartree): 0.123304
Internal energy at 0 K (Hartree): -437.954136
Internal energy at 298.15 K (Hartree): -437.945391
Enthalpy at 298.15 K (Hartree): -437.944447
Free energy at 298.15 K (Hartree): -437.988052
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1668.279112166
Atomization energy at 298.15 K (kcal/mol): -1677.012154919
Atomization enthalpy at 298.15 K (kcal/mol): -1685.902074922
Atomization free energy at 298.15 K (kcal/mol): -1559.7991213