Molecule SMILES: C1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.74569, 3.29525, 1.79337
Dipole moment mu (Debye): 5.8034
Isotropic polarizability alpha (Bohr^3): 51.44
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 653.6291
Zero-point vibrational energy (Hartree): 0.091335
Internal energy at 0 K (Hartree): -360.566272
Internal energy at 298.15 K (Hartree): -360.560021
Enthalpy at 298.15 K (Hartree): -360.559077
Free energy at 298.15 K (Hartree): -360.597466
Heat capacity at 298.15 K (cal/mol K): 21.816
Atomization energy at 0 K (kcal/mol): -1232.9296832001
Atomization energy at 298.15 K (kcal/mol): -1239.672267405
Atomization enthalpy at 298.15 K (kcal/mol): -1246.191458406
Atomization free energy at 298.15 K (kcal/mol): -1154.366811418