Molecule SMILES: CC12COCC(N1)C2=O
Rotational constants A, B, C (GHz): 2.31126, 1.80515, 1.51003
Dipole moment mu (Debye): 2.8003
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 974.1053
Zero-point vibrational energy (Hartree): 0.148323
Internal energy at 0 K (Hartree): -439.074577
Internal energy at 298.15 K (Hartree): -439.066656
Enthalpy at 298.15 K (Hartree): -439.065711
Free energy at 298.15 K (Hartree): -439.106707
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1743.514303721
Atomization energy at 298.15 K (kcal/mol): -1754.541519378
Atomization enthalpy at 298.15 K (kcal/mol): -1764.616803882
Atomization free energy at 298.15 K (kcal/mol): -1620.542620009