Molecule SMILES: CC(O)C12CN1C(C)C2
Rotational constants A, B, C (GHz): 3.38493, 1.14521, 1.00332
Dipole moment mu (Debye): 1.6088
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1291.6169
Zero-point vibrational energy (Hartree): 0.193461
Internal energy at 0 K (Hartree): -404.31064
Internal energy at 298.15 K (Hartree): -404.301194
Enthalpy at 298.15 K (Hartree): -404.30025
Free energy at 298.15 K (Hartree): -404.344603
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -2027.636573723
Atomization energy at 298.15 K (kcal/mol): -2041.26167664
Atomization enthalpy at 298.15 K (kcal/mol): -2053.709572673
Atomization free energy at 298.15 K (kcal/mol): -1879.329214136