Molecule SMILES: CC1=CC(=O)NC(=N)C1
Rotational constants A, B, C (GHz): 1.97241, 1.73535, 0.93363
Dipole moment mu (Debye): 2.4128
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1215.469
Zero-point vibrational energy (Hartree): 0.137156
Internal energy at 0 K (Hartree): -418.080407
Internal energy at 298.15 K (Hartree): -418.071997
Enthalpy at 298.15 K (Hartree): -418.071053
Free energy at 298.15 K (Hartree): -418.114989
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1735.24436261
Atomization energy at 298.15 K (kcal/mol): -1745.0761736221
Atomization enthalpy at 298.15 K (kcal/mol): -1754.5590896301
Atomization free energy at 298.15 K (kcal/mol): -1620.444728605