Molecule SMILES: CC1(CO)CNC(=O)C1
Rotational constants A, B, C (GHz): 2.92309, 1.11572, 1.05882
Dipole moment mu (Debye): 3.3233
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1233.9961
Zero-point vibrational energy (Hartree): 0.171161
Internal energy at 0 K (Hartree): -440.333791
Internal energy at 298.15 K (Hartree): -440.324485
Enthalpy at 298.15 K (Hartree): -440.32354
Free energy at 298.15 K (Hartree): -440.367675
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1905.8308017331
Atomization energy at 298.15 K (kcal/mol): -1917.766022913
Atomization enthalpy at 298.15 K (kcal/mol): -1929.027299427
Atomization free energy at 298.15 K (kcal/mol): -1770.588807035