Molecule SMILES: CC(C1CCO1)C(N)=O
Rotational constants A, B, C (GHz): 2.73657, 1.11385, 0.95074
Dipole moment mu (Debye): 3.7335
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1311.3962
Zero-point vibrational energy (Hartree): 0.170096
Internal energy at 0 K (Hartree): -440.304986
Internal energy at 298.15 K (Hartree): -440.29501
Enthalpy at 298.15 K (Hartree): -440.294066
Free energy at 298.15 K (Hartree): -440.341251
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1887.7554049881
Atomization energy at 298.15 K (kcal/mol): -1899.270195138
Atomization enthalpy at 298.15 K (kcal/mol): -1910.532099161
Atomization free energy at 298.15 K (kcal/mol): -1754.0075092191