Molecule SMILES: CC1=CC(=O)N(C1)C=N
Rotational constants A, B, C (GHz): 3.54339, 1.18418, 0.89745
Dipole moment mu (Debye): 6.314
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1269.1918
Zero-point vibrational energy (Hartree): 0.136101
Internal energy at 0 K (Hartree): -418.059098
Internal energy at 298.15 K (Hartree): -418.050403
Enthalpy at 298.15 K (Hartree): -418.049459
Free energy at 298.15 K (Hartree): -418.092792
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1721.872773329
Atomization energy at 298.15 K (kcal/mol): -1731.5257442761
Atomization enthalpy at 298.15 K (kcal/mol): -1741.0086602841
Atomization free energy at 298.15 K (kcal/mol): -1606.515911332