Molecule SMILES: CC1(C=O)C2C3CN1C23
Rotational constants A, B, C (GHz): 3.53664, 1.45296, 1.2893
Dipole moment mu (Debye): 3.4093
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1014.8108
Zero-point vibrational energy (Hartree): 0.146988
Internal energy at 0 K (Hartree): -401.877582
Internal energy at 298.15 K (Hartree): -401.869809
Enthalpy at 298.15 K (Hartree): -401.868865
Free energy at 298.15 K (Hartree): -401.909813
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1756.5740210291
Atomization energy at 298.15 K (kcal/mol): -1767.694735527
Atomization enthalpy at 298.15 K (kcal/mol): -1777.77064754
Atomization free energy at 298.15 K (kcal/mol): -1633.921739398