Molecule SMILES: CC(NC(C)=O)C1CO1
Rotational constants A, B, C (GHz): 2.5439, 1.06549, 0.88807
Dipole moment mu (Debye): 2.0574
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1391.2596
Zero-point vibrational energy (Hartree): 0.168796
Internal energy at 0 K (Hartree): -440.303438
Internal energy at 298.15 K (Hartree): -440.293176
Enthalpy at 298.15 K (Hartree): -440.292231
Free energy at 298.15 K (Hartree): -440.340525
Heat capacity at 298.15 K (cal/mol K): 35.929
Atomization energy at 0 K (kcal/mol): -1886.7840210561
Atomization energy at 298.15 K (kcal/mol): -1898.1193436321
Atomization enthalpy at 298.15 K (kcal/mol): -1909.380620146
Atomization free energy at 298.15 K (kcal/mol): -1753.551937685