Molecule SMILES: CC(C1CN1)C(N)=O
Rotational constants A, B, C (GHz): 3.11519, 1.47, 1.23027
Dipole moment mu (Debye): 4.2695
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1044.1335
Zero-point vibrational energy (Hartree): 0.15337
Internal energy at 0 K (Hartree): -381.129667
Internal energy at 298.15 K (Hartree): -381.120494
Enthalpy at 298.15 K (Hartree): -381.11955
Free energy at 298.15 K (Hartree): -381.164202
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1669.660886984
Atomization energy at 298.15 K (kcal/mol): -1679.9018338641
Atomization enthalpy at 298.15 K (kcal/mol): -1689.978373386
Atomization free energy at 298.15 K (kcal/mol): -1550.587916689