Molecule SMILES: c1c(ocn1)C(=O)N
Rotational constants A, B, C (GHz): 5.28473, 1.64009, 1.25165
Dipole moment mu (Debye): 3.9271
Isotropic polarizability alpha (Bohr^3): 58.02
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 875.0307
Zero-point vibrational energy (Hartree): 0.085248
Internal energy at 0 K (Hartree): -414.723191
Internal energy at 298.15 K (Hartree): -414.716218
Enthalpy at 298.15 K (Hartree): -414.715274
Free energy at 298.15 K (Hartree): -414.754885
Heat capacity at 298.15 K (cal/mol K): 24.407
Atomization energy at 0 K (kcal/mol): -1278.945545679
Atomization energy at 298.15 K (kcal/mol): -1285.235068386
Atomization enthalpy at 298.15 K (kcal/mol): -1291.753631878
Atomization free energy at 298.15 K (kcal/mol): -1197.946683959