Molecule SMILES: OC1C2C3NC(=O)C2C13
Rotational constants A, B, C (GHz): 5.1979, 1.21571, 1.11983
Dipole moment mu (Debye): 3.8341
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1054.7133
Zero-point vibrational energy (Hartree): 0.126185
Internal energy at 0 K (Hartree): -437.86538
Internal energy at 298.15 K (Hartree): -437.858493
Enthalpy at 298.15 K (Hartree): -437.857549
Free energy at 298.15 K (Hartree): -437.896416
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1612.5839233621
Atomization energy at 298.15 K (kcal/mol): -1622.4828778371
Atomization enthalpy at 298.15 K (kcal/mol): -1631.37279784
Atomization free energy at 298.15 K (kcal/mol): -1502.296706576