Molecule SMILES: C1=CN(C(=O)C1=O)C=O
Rotational constants A, B, C (GHz): 3.61859, 1.31864, 0.96646
Dipole moment mu (Debye): 2.5704
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.1164
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1089.1586
Zero-point vibrational energy (Hartree): 0.077524
Internal energy at 0 K (Hartree): -472.6921
Internal energy at 298.15 K (Hartree): -472.684784
Enthalpy at 298.15 K (Hartree): -472.68384
Free energy at 298.15 K (Hartree): -472.724282
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1367.858550907
Atomization energy at 298.15 K (kcal/mol): -1373.933465536
Atomization enthalpy at 298.15 K (kcal/mol): -1380.451401519
Atomization free energy at 298.15 K (kcal/mol): -1284.7763593071