Molecule SMILES: CC(O)C1(C)NC1C=O
Rotational constants A, B, C (GHz): 2.37485, 1.13633, 0.98233
Dipole moment mu (Debye): 4.6169
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1310.5556
Zero-point vibrational energy (Hartree): 0.167635
Internal energy at 0 K (Hartree): -440.269053
Internal energy at 298.15 K (Hartree): -440.258679
Enthalpy at 298.15 K (Hartree): -440.257734
Free energy at 298.15 K (Hartree): -440.304813
Heat capacity at 298.15 K (cal/mol K): 37.457
Atomization energy at 0 K (kcal/mol): -1865.207124091
Atomization energy at 298.15 K (kcal/mol): -1876.472165659
Atomization enthalpy at 298.15 K (kcal/mol): -1887.733442173
Atomization free energy at 298.15 K (kcal/mol): -1731.142336277