Molecule SMILES: CC(C=O)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.13488, 1.11791, 0.90846
Dipole moment mu (Debye): 1.6868
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1267.0672
Zero-point vibrational energy (Hartree): 0.136606
Internal energy at 0 K (Hartree): -418.037918
Internal energy at 298.15 K (Hartree): -418.029307
Enthalpy at 298.15 K (Hartree): -418.028363
Free energy at 298.15 K (Hartree): -418.072933
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1708.5821327091
Atomization energy at 298.15 K (kcal/mol): -1718.287814412
Atomization enthalpy at 298.15 K (kcal/mol): -1727.77073042
Atomization free energy at 298.15 K (kcal/mol): -1594.054210101