Molecule SMILES: CC1CNC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.17771, 1.65306, 1.06726
Dipole moment mu (Debye): 4.1811
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1129.2251
Zero-point vibrational energy (Hartree): 0.147791
Internal energy at 0 K (Hartree): -439.143649
Internal energy at 298.15 K (Hartree): -439.134955
Enthalpy at 298.15 K (Hartree): -439.134011
Free energy at 298.15 K (Hartree): -439.17719
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1786.857605369
Atomization energy at 298.15 K (kcal/mol): -1797.399756569
Atomization enthalpy at 298.15 K (kcal/mol): -1807.475668582
Atomization free energy at 298.15 K (kcal/mol): -1664.771336856