Molecule SMILES: OC1C2NC=NC2C1=O
Rotational constants A, B, C (GHz): 2.52239, 1.8847, 1.36988
Dipole moment mu (Debye): 2.9892
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 927.987
Zero-point vibrational energy (Hartree): 0.11333
Internal energy at 0 K (Hartree): -453.943945
Internal energy at 298.15 K (Hartree): -453.936248
Enthalpy at 298.15 K (Hartree): -453.935304
Free energy at 298.15 K (Hartree): -453.976614
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1513.279996603
Atomization energy at 298.15 K (kcal/mol): -1521.781488535
Atomization enthalpy at 298.15 K (kcal/mol): -1530.078412533
Atomization free energy at 298.15 K (kcal/mol): -1410.394875981