Molecule SMILES: OC12CN3C(CC13)C2=O
Rotational constants A, B, C (GHz): 2.51028, 2.06736, 1.64636
Dipole moment mu (Debye): 1.1997
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 867.2109
Zero-point vibrational energy (Hartree): 0.125758
Internal energy at 0 K (Hartree): -437.842311
Internal energy at 298.15 K (Hartree): -437.835588
Enthalpy at 298.15 K (Hartree): -437.834644
Free energy at 298.15 K (Hartree): -437.873094
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1598.107918241
Atomization energy at 298.15 K (kcal/mol): -1608.109784192
Atomization enthalpy at 298.15 K (kcal/mol): -1616.999704195
Atomization free energy at 298.15 K (kcal/mol): -1487.661941678