Molecule SMILES: CNc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 7.14108, 1.32562, 1.12747
Dipole moment mu (Debye): 6.4921
Isotropic polarizability alpha (Bohr^3): 56.54
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 988.2084
Zero-point vibrational energy (Hartree): 0.096377
Internal energy at 0 K (Hartree): -431.936432
Internal energy at 298.15 K (Hartree): -431.929104
Enthalpy at 298.15 K (Hartree): -431.92816
Free energy at 298.15 K (Hartree): -431.968146
Heat capacity at 298.15 K (cal/mol K): 26.126
Atomization energy at 0 K (kcal/mol): -1263.80940109
Atomization energy at 298.15 K (kcal/mol): -1270.764083337
Atomization enthalpy at 298.15 K (kcal/mol): -1277.875642834
Atomization free energy at 298.15 K (kcal/mol): -1175.829501745