Molecule SMILES: CC1=C(C)C(=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.32852, 1.65118, 0.9786
Dipole moment mu (Debye): 6.4997
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1179.9798
Zero-point vibrational energy (Hartree): 0.134928
Internal energy at 0 K (Hartree): -418.058953
Internal energy at 298.15 K (Hartree): -418.049621
Enthalpy at 298.15 K (Hartree): -418.048677
Free energy at 298.15 K (Hartree): -418.093479
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1721.781784524
Atomization energy at 298.15 K (kcal/mol): -1731.0350322381
Atomization enthalpy at 298.15 K (kcal/mol): -1740.517948246
Atomization free energy at 298.15 K (kcal/mol): -1606.9470100151