Molecule SMILES: NC1=NCC(=O)C1O
Rotational constants A, B, C (GHz): 3.22629, 2.1499, 1.35185
Dipole moment mu (Debye): 1.4852
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 853.9659
Zero-point vibrational energy (Hartree): 0.107565
Internal energy at 0 K (Hartree): -415.887119
Internal energy at 298.15 K (Hartree): -415.8797
Enthalpy at 298.15 K (Hartree): -415.878756
Free energy at 298.15 K (Hartree): -415.918721
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1381.469221117
Atomization energy at 298.15 K (kcal/mol): -1389.255980298
Atomization enthalpy at 298.15 K (kcal/mol): -1396.9605358
Atomization free energy at 298.15 K (kcal/mol): -1287.041666797