Molecule SMILES: OCC1NC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.3249, 1.46429, 0.95453
Dipole moment mu (Debye): 3.6819
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1164.5892
Zero-point vibrational energy (Hartree): 0.113484
Internal energy at 0 K (Hartree): -491.138163
Internal energy at 298.15 K (Hartree): -491.129957
Enthalpy at 298.15 K (Hartree): -491.129012
Free energy at 298.15 K (Hartree): -491.171595
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1498.4776868021
Atomization energy at 298.15 K (kcal/mol): -1506.659149144
Atomization enthalpy at 298.15 K (kcal/mol): -1514.955445633
Atomization free energy at 298.15 K (kcal/mol): -1395.8153318751