Molecule SMILES: CC(C=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.40274, 0.81537, 0.78791
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1487.5281
Zero-point vibrational energy (Hartree): 0.120979
Internal energy at 0 K (Hartree): -475.061457
Internal energy at 298.15 K (Hartree): -475.051593
Enthalpy at 298.15 K (Hartree): -475.050648
Free energy at 298.15 K (Hartree): -475.098526
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1598.9481527921
Atomization energy at 298.15 K (kcal/mol): -1606.9783854651
Atomization enthalpy at 298.15 K (kcal/mol): -1615.8676779591
Atomization free energy at 298.15 K (kcal/mol): -1492.1906741311