Molecule SMILES: OC1C=C(NC1=N)C=O
Rotational constants A, B, C (GHz): 3.53912, 1.14091, 0.89338
Dipole moment mu (Debye): 0.8348
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1223.8755
Zero-point vibrational energy (Hartree): 0.112483
Internal energy at 0 K (Hartree): -453.967433
Internal energy at 298.15 K (Hartree): -453.959235
Enthalpy at 298.15 K (Hartree): -453.958291
Free energy at 298.15 K (Hartree): -454.000506
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1528.0189279951
Atomization energy at 298.15 K (kcal/mol): -1536.206037918
Atomization enthalpy at 298.15 K (kcal/mol): -1544.502961916
Atomization free energy at 298.15 K (kcal/mol): -1425.387321009