Molecule SMILES: CNc1coc(=O)o1
Rotational constants A, B, C (GHz): 5.05476, 1.4981, 1.19146
Dipole moment mu (Debye): 5.6921
Isotropic polarizability alpha (Bohr^3): 56.97
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 951.269
Zero-point vibrational energy (Hartree): 0.095765
Internal energy at 0 K (Hartree): -435.77278
Internal energy at 298.15 K (Hartree): -435.765584
Enthalpy at 298.15 K (Hartree): -435.76464
Free energy at 298.15 K (Hartree): -435.804667
Heat capacity at 298.15 K (cal/mol K): 25.625
Atomization energy at 0 K (kcal/mol): -1321.9914080611
Atomization energy at 298.15 K (kcal/mol): -1329.029549005
Atomization enthalpy at 298.15 K (kcal/mol): -1336.141108502
Atomization free energy at 298.15 K (kcal/mol): -1234.480257939