Molecule SMILES: CC(C)(C1CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.43102, 1.22916, 1.18323
Dipole moment mu (Debye): 3.6891
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1187.37
Zero-point vibrational energy (Hartree): 0.168747
Internal energy at 0 K (Hartree): -440.299703
Internal energy at 298.15 K (Hartree): -440.289551
Enthalpy at 298.15 K (Hartree): -440.288607
Free energy at 298.15 K (Hartree): -440.334978
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -1884.4402749411
Atomization energy at 298.15 K (kcal/mol): -1895.8446235071
Atomization enthalpy at 298.15 K (kcal/mol): -1907.1065275301
Atomization free energy at 298.15 K (kcal/mol): -1750.071145262