Molecule SMILES: CN=COC(=O)CC#N
Rotational constants A, B, C (GHz): 8.47884, 0.61611, 0.57846
Dipole moment mu (Debye): 4.0125
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1825.4704
Zero-point vibrational energy (Hartree): 0.109749
Internal energy at 0 K (Hartree): -453.983831
Internal energy at 298.15 K (Hartree): -453.974202
Enthalpy at 298.15 K (Hartree): -453.973258
Free energy at 298.15 K (Hartree): -454.019902
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1538.3088205771
Atomization energy at 298.15 K (kcal/mol): -1545.597965121
Atomization enthalpy at 298.15 K (kcal/mol): -1553.894889119
Atomization free energy at 298.15 K (kcal/mol): -1437.558485573