Molecule SMILES: CC1C2NC=NC1C2=O
Rotational constants A, B, C (GHz): 2.53532, 1.74932, 1.54326
Dipole moment mu (Debye): 4.3989
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 943.548
Zero-point vibrational energy (Hartree): 0.137531
Internal energy at 0 K (Hartree): -418.006913
Internal energy at 298.15 K (Hartree): -417.999273
Enthalpy at 298.15 K (Hartree): -417.998329
Free energy at 298.15 K (Hartree): -418.038724
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1689.126216164
Atomization energy at 298.15 K (kcal/mol): -1699.4412091061
Atomization enthalpy at 298.15 K (kcal/mol): -1708.924125114
Atomization free energy at 298.15 K (kcal/mol): -1572.58775472