Molecule SMILES: CC1CN1C(C)=O
Rotational constants A, B, C (GHz): 4.3187, 2.24658, 1.70166
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 774.9858
Zero-point vibrational energy (Hartree): 0.135121
Internal energy at 0 K (Hartree): -325.785959
Internal energy at 298.15 K (Hartree): -325.778053
Enthalpy at 298.15 K (Hartree): -325.777109
Free energy at 298.15 K (Hartree): -325.81818
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1506.775865818
Atomization energy at 298.15 K (kcal/mol): -1516.034761113
Atomization enthalpy at 298.15 K (kcal/mol): -1524.925936134
Atomization free energy at 298.15 K (kcal/mol): -1402.371545907