Molecule SMILES: CC(C1CO1)C(N)=O
Rotational constants A, B, C (GHz): 3.25939, 1.41441, 1.23373
Dipole moment mu (Debye): 3.6389
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1034.4428
Zero-point vibrational energy (Hartree): 0.140663
Internal energy at 0 K (Hartree): -401.012724
Internal energy at 298.15 K (Hartree): -401.003679
Enthalpy at 298.15 K (Hartree): -401.002734
Free energy at 298.15 K (Hartree): -401.047357
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1608.5490404921
Atomization energy at 298.15 K (kcal/mol): -1617.98175578
Atomization enthalpy at 298.15 K (kcal/mol): -1627.464671788
Atomization free energy at 298.15 K (kcal/mol): -1496.275130212