Molecule SMILES: COC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 2.64885, 1.69551, 1.28212
Dipole moment mu (Debye): 1.527
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1022.2421
Zero-point vibrational energy (Hartree): 0.14804
Internal energy at 0 K (Hartree): -439.049743
Internal energy at 298.15 K (Hartree): -439.041788
Enthalpy at 298.15 K (Hartree): -439.040843
Free energy at 298.15 K (Hartree): -439.082268
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1727.930745215
Atomization energy at 298.15 K (kcal/mol): -1738.9366255661
Atomization enthalpy at 298.15 K (kcal/mol): -1749.01191007
Atomization free energy at 298.15 K (kcal/mol): -1605.206927558