Molecule SMILES: c1c(ocnc1=O)N
Rotational constants A, B, C (GHz): 4.24853, 1.89976, 1.31384
Dipole moment mu (Debye): 6.8005
Isotropic polarizability alpha (Bohr^3): 59.88
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 841.0971
Zero-point vibrational energy (Hartree): 0.085406
Internal energy at 0 K (Hartree): -414.7103
Internal energy at 298.15 K (Hartree): -414.70376
Enthalpy at 298.15 K (Hartree): -414.702815
Free energy at 298.15 K (Hartree): -414.741001
Heat capacity at 298.15 K (cal/mol K): 24.508
Atomization energy at 0 K (kcal/mol): -1270.8563271601
Atomization energy at 298.15 K (kcal/mol): -1277.417561264
Atomization enthalpy at 298.15 K (kcal/mol): -1283.935497247
Atomization free energy at 298.15 K (kcal/mol): -1189.234349003