Molecule SMILES: CC1(O)C(CO)NC1=O
Rotational constants A, B, C (GHz): 2.49821, 1.21374, 1.00716
Dipole moment mu (Debye): 3.3862
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1228.9415
Zero-point vibrational energy (Hartree): 0.145287
Internal energy at 0 K (Hartree): -476.234485
Internal energy at 298.15 K (Hartree): -476.224559
Enthalpy at 298.15 K (Hartree): -476.223615
Free energy at 298.15 K (Hartree): -476.269223
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1707.1821601301
Atomization energy at 298.15 K (kcal/mol): -1716.950592733
Atomization enthalpy at 298.15 K (kcal/mol): -1727.026504746
Atomization free energy at 298.15 K (kcal/mol): -1585.5909962181