Molecule SMILES: CN=COC(=O)C#N
Rotational constants A, B, C (GHz): 7.14202, 0.93501, 0.83101
Dipole moment mu (Debye): 4.0215
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1284.733
Zero-point vibrational energy (Hartree): 0.081584
Internal energy at 0 K (Hartree): -414.680172
Internal energy at 298.15 K (Hartree): -414.671981
Enthalpy at 298.15 K (Hartree): -414.671037
Free energy at 298.15 K (Hartree): -414.713653
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1251.9507360081
Atomization energy at 298.15 K (kcal/mol): -1257.475952753
Atomization enthalpy at 298.15 K (kcal/mol): -1263.994516245
Atomization free energy at 298.15 K (kcal/mol): -1172.073232871