Molecule SMILES: c1ncoc(=O)c(=O)n1
Rotational constants A, B, C (GHz): 2.54015, 1.9308, 1.34029
Dipole moment mu (Debye): 3.8359
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 889.6952
Zero-point vibrational energy (Hartree): 0.065992
Internal energy at 0 K (Hartree): -488.721382
Internal energy at 298.15 K (Hartree): -488.714385
Enthalpy at 298.15 K (Hartree): -488.71344
Free energy at 298.15 K (Hartree): -488.753301
Heat capacity at 298.15 K (cal/mol K): 24.684
Atomization energy at 0 K (kcal/mol): -1237.6290981011
Atomization energy at 298.15 K (kcal/mol): -1243.015007848
Atomization enthalpy at 298.15 K (kcal/mol): -1248.939320317
Atomization free energy at 298.15 K (kcal/mol): -1160.759245601