Molecule SMILES: CC(C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.99282, 1.27427, 1.15555
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1123.1161
Zero-point vibrational energy (Hartree): 0.164569
Internal energy at 0 K (Hartree): -365.063747
Internal energy at 298.15 K (Hartree): -365.054743
Enthalpy at 298.15 K (Hartree): -365.053799
Free energy at 298.15 K (Hartree): -365.097781
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1776.899665048
Atomization energy at 298.15 K (kcal/mol): -1788.135841202
Atomization enthalpy at 298.15 K (kcal/mol): -1798.805376729
Atomization free energy at 298.15 K (kcal/mol): -1651.134938777