Molecule SMILES: CC1=C(C)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.36563, 1.6607, 0.98753
Dipole moment mu (Debye): 1.0655
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1164.3211
Zero-point vibrational energy (Hartree): 0.135664
Internal energy at 0 K (Hartree): -418.087895
Internal energy at 298.15 K (Hartree): -418.078677
Enthalpy at 298.15 K (Hartree): -418.077733
Free energy at 298.15 K (Hartree): -418.122447
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1739.9431500021
Atomization energy at 298.15 K (kcal/mol): -1749.2679337421
Atomization enthalpy at 298.15 K (kcal/mol): -1758.7508497501
Atomization free energy at 298.15 K (kcal/mol): -1625.1246907271