Molecule SMILES: CC1=CC(=O)C(=N)NC1
Rotational constants A, B, C (GHz): 3.01211, 1.36238, 0.95057
Dipole moment mu (Debye): 5.8305
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1203.7176
Zero-point vibrational energy (Hartree): 0.137101
Internal energy at 0 K (Hartree): -418.054969
Internal energy at 298.15 K (Hartree): -418.046456
Enthalpy at 298.15 K (Hartree): -418.045512
Free energy at 298.15 K (Hartree): -418.088606
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1719.2817886681
Atomization energy at 298.15 K (kcal/mol): -1729.048966253
Atomization enthalpy at 298.15 K (kcal/mol): -1738.531882261
Atomization free energy at 298.15 K (kcal/mol): -1603.8891586581