Molecule SMILES: CC1CN(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.34821, 1.25643, 1.03416
Dipole moment mu (Debye): 4.5106
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1287.6103
Zero-point vibrational energy (Hartree): 0.19225
Internal energy at 0 K (Hartree): -404.375962
Internal energy at 298.15 K (Hartree): -404.365708
Enthalpy at 298.15 K (Hartree): -404.364764
Free energy at 298.15 K (Hartree): -404.411532
Heat capacity at 298.15 K (cal/mol K): 37.481
Atomization energy at 0 K (kcal/mol): -2068.626716621
Atomization energy at 298.15 K (kcal/mol): -2081.744792266
Atomization enthalpy at 298.15 K (kcal/mol): -2094.192688299
Atomization free energy at 298.15 K (kcal/mol): -1921.327763997