Molecule SMILES: CC12NC1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.93543, 1.35159, 1.24006
Dipole moment mu (Debye): 5.1021
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1038.1333
Zero-point vibrational energy (Hartree): 0.136791
Internal energy at 0 K (Hartree): -417.97163
Internal energy at 298.15 K (Hartree): -417.964101
Enthalpy at 298.15 K (Hartree): -417.963157
Free energy at 298.15 K (Hartree): -418.003344
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1666.985816117
Atomization energy at 298.15 K (kcal/mol): -1677.3704625581
Atomization enthalpy at 298.15 K (kcal/mol): -1686.853378566
Atomization free energy at 298.15 K (kcal/mol): -1550.3864863001