Molecule SMILES: COC12CC1N(C)C2=O
Rotational constants A, B, C (GHz): 3.12507, 1.32598, 1.05183
Dipole moment mu (Debye): 3.0544
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1176.5326
Zero-point vibrational energy (Hartree): 0.145971
Internal energy at 0 K (Hartree): -439.058708
Internal energy at 298.15 K (Hartree): -439.049544
Enthalpy at 298.15 K (Hartree): -439.0486
Free energy at 298.15 K (Hartree): -439.09282
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1733.5563634001
Atomization energy at 298.15 K (kcal/mol): -1743.80358537
Atomization enthalpy at 298.15 K (kcal/mol): -1753.879497383
Atomization free energy at 298.15 K (kcal/mol): -1611.828402526