Molecule SMILES: N=C1OCC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.98841, 1.54597, 1.0705
Dipole moment mu (Debye): 2.5065
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1034.1149
Zero-point vibrational energy (Hartree): 0.089492
Internal energy at 0 K (Hartree): -489.914717
Internal energy at 298.15 K (Hartree): -489.907275
Enthalpy at 298.15 K (Hartree): -489.906331
Free energy at 298.15 K (Hartree): -489.947449
Heat capacity at 298.15 K (cal/mol K): 26.952
Atomization energy at 0 K (kcal/mol): -1358.6059307021
Atomization energy at 298.15 K (kcal/mol): -1365.4897044321
Atomization enthalpy at 298.15 K (kcal/mol): -1372.6006364201
Atomization free energy at 298.15 K (kcal/mol): -1268.875281247