Molecule SMILES: NC1=COC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.11995, 1.49207, 1.01485
Dipole moment mu (Debye): 5.3747
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1071.1211
Zero-point vibrational energy (Hartree): 0.088948
Internal energy at 0 K (Hartree): -489.905277
Internal energy at 298.15 K (Hartree): -489.89733
Enthalpy at 298.15 K (Hartree): -489.896385
Free energy at 298.15 K (Hartree): -489.939009
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1352.6822457421
Atomization energy at 298.15 K (kcal/mol): -1359.249127427
Atomization enthalpy at 298.15 K (kcal/mol): -1366.359431906
Atomization free energy at 298.15 K (kcal/mol): -1263.579105287