Molecule SMILES: CC1OC2(CNC12)C=O
Rotational constants A, B, C (GHz): 3.29857, 1.31632, 1.10495
Dipole moment mu (Debye): 2.2791
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1126.8374
Zero-point vibrational energy (Hartree): 0.146523
Internal energy at 0 K (Hartree): -439.047849
Internal energy at 298.15 K (Hartree): -439.039399
Enthalpy at 298.15 K (Hartree): -439.038454
Free energy at 298.15 K (Hartree): -439.081022
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1726.742243169
Atomization energy at 298.15 K (kcal/mol): -1737.437506565
Atomization enthalpy at 298.15 K (kcal/mol): -1747.512791069
Atomization free energy at 298.15 K (kcal/mol): -1604.425051344