Molecule SMILES: CC1=CNC(=NC)C1=O
Rotational constants A, B, C (GHz): 3.5304, 1.19717, 0.90469
Dipole moment mu (Debye): 5.5114
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1278.8733
Zero-point vibrational energy (Hartree): 0.134988
Internal energy at 0 K (Hartree): -418.044786
Internal energy at 298.15 K (Hartree): -418.035503
Enthalpy at 298.15 K (Hartree): -418.034558
Free energy at 298.15 K (Hartree): -418.079239
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1712.891864521
Atomization energy at 298.15 K (kcal/mol): -1722.175860176
Atomization enthalpy at 298.15 K (kcal/mol): -1731.658148675
Atomization free energy at 298.15 K (kcal/mol): -1598.011281855