Molecule SMILES: CNc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 5.27878, 1.38862, 1.15152
Dipole moment mu (Debye): 5.7927
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 995.181
Zero-point vibrational energy (Hartree): 0.108102
Internal energy at 0 K (Hartree): -415.898206
Internal energy at 298.15 K (Hartree): -415.890671
Enthalpy at 298.15 K (Hartree): -415.889727
Free energy at 298.15 K (Hartree): -415.930426
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1388.4264134001
Atomization energy at 298.15 K (kcal/mol): -1396.140381537
Atomization enthalpy at 298.15 K (kcal/mol): -1403.844937039
Atomization free energy at 298.15 K (kcal/mol): -1294.386659642