Molecule SMILES: CC1=CC(=O)C(=NC)N1
Rotational constants A, B, C (GHz): 3.3715, 1.21404, 0.90256
Dipole moment mu (Debye): 4.4049
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1277.3025
Zero-point vibrational energy (Hartree): 0.13479
Internal energy at 0 K (Hartree): -418.055438
Internal energy at 298.15 K (Hartree): -418.046067
Enthalpy at 298.15 K (Hartree): -418.045122
Free energy at 298.15 K (Hartree): -418.090397
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1719.576090389
Atomization energy at 298.15 K (kcal/mol): -1728.804865252
Atomization enthalpy at 298.15 K (kcal/mol): -1738.287153751
Atomization free energy at 298.15 K (kcal/mol): -1605.013027277