Molecule SMILES: CC(O)C12CN1CC2=O
Rotational constants A, B, C (GHz): 2.40206, 1.51598, 1.27508
Dipole moment mu (Debye): 2.0628
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1072.9939
Zero-point vibrational energy (Hartree): 0.146333
Internal energy at 0 K (Hartree): -439.056444
Internal energy at 298.15 K (Hartree): -439.047728
Enthalpy at 298.15 K (Hartree): -439.046783
Free energy at 298.15 K (Hartree): -439.090004
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1732.135683024
Atomization energy at 298.15 K (kcal/mol): -1742.664029026
Atomization enthalpy at 298.15 K (kcal/mol): -1752.73931353
Atomization free energy at 298.15 K (kcal/mol): -1610.0613371821