Molecule SMILES: C(=O)Nc1nnon1
Rotational constants A, B, C (GHz): 6.45536, 1.48654, 1.20829
Dipole moment mu (Debye): 4.0758
Isotropic polarizability alpha (Bohr^3): 51.27
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 873.9524
Zero-point vibrational energy (Hartree): 0.060429
Internal energy at 0 K (Hartree): -446.736321
Internal energy at 298.15 K (Hartree): -446.729977
Enthalpy at 298.15 K (Hartree): -446.729033
Free energy at 298.15 K (Hartree): -446.767622
Heat capacity at 298.15 K (cal/mol K): 21.694
Atomization energy at 0 K (kcal/mol): -989.976396161
Atomization energy at 298.15 K (kcal/mol): -994.882261523
Atomization enthalpy at 298.15 K (kcal/mol): -1000.214833005
Atomization free energy at 298.15 K (kcal/mol): -921.485671338