Molecule SMILES: N=COC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.6889, 0.90539, 0.75886
Dipole moment mu (Debye): 3.4072
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.3047
LUMO energy (Hartree): -0.1414
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1349.6591
Zero-point vibrational energy (Hartree): 0.06328
Internal energy at 0 K (Hartree): -488.705545
Internal energy at 298.15 K (Hartree): -488.696863
Enthalpy at 298.15 K (Hartree): -488.695919
Free energy at 298.15 K (Hartree): -488.740533
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1227.691238068
Atomization energy at 298.15 K (kcal/mol): -1232.01979515
Atomization enthalpy at 298.15 K (kcal/mol): -1237.944735128
Atomization free energy at 298.15 K (kcal/mol): -1152.747210689