Molecule SMILES: OC1C(NC1=N)C=O
Rotational constants A, B, C (GHz): 4.10444, 1.40645, 1.10739
Dipole moment mu (Debye): 3.3308
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1006.5062
Zero-point vibrational energy (Hartree): 0.10566
Internal energy at 0 K (Hartree): -415.845364
Internal energy at 298.15 K (Hartree): -415.837237
Enthalpy at 298.15 K (Hartree): -415.836293
Free energy at 298.15 K (Hartree): -415.878576
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1355.2675828221
Atomization energy at 298.15 K (kcal/mol): -1362.6100656311
Atomization enthalpy at 298.15 K (kcal/mol): -1370.314621133
Atomization free energy at 298.15 K (kcal/mol): -1261.850317992