Molecule SMILES: OC12CN3C(C1)C(=O)C23
Rotational constants A, B, C (GHz): 3.10514, 1.61016, 1.44228
Dipole moment mu (Debye): 2.905
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 929.8548
Zero-point vibrational energy (Hartree): 0.125406
Internal energy at 0 K (Hartree): -437.83757
Internal energy at 298.15 K (Hartree): -437.830787
Enthalpy at 298.15 K (Hartree): -437.829842
Free energy at 298.15 K (Hartree): -437.868485
Heat capacity at 298.15 K (cal/mol K): 27.73
Atomization energy at 0 K (kcal/mol): -1595.1328980721
Atomization energy at 298.15 K (kcal/mol): -1605.097113483
Atomization enthalpy at 298.15 K (kcal/mol): -1613.986405977
Atomization free energy at 298.15 K (kcal/mol): -1484.769752697