Molecule SMILES: CNC1=NCC(=O)OC1
Rotational constants A, B, C (GHz): 4.25892, 1.03675, 0.88226
Dipole moment mu (Debye): 5.2422
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1295.4391
Zero-point vibrational energy (Hartree): 0.136748
Internal energy at 0 K (Hartree): -455.185178
Internal energy at 298.15 K (Hartree): -455.176499
Enthalpy at 298.15 K (Hartree): -455.175554
Free energy at 298.15 K (Hartree): -455.218939
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1664.313255286
Atomization energy at 298.15 K (kcal/mol): -1673.975638868
Atomization enthalpy at 298.15 K (kcal/mol): -1683.457927367
Atomization free energy at 298.15 K (kcal/mol): -1548.74241272