Molecule SMILES: COC(C)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.05157, 1.43377, 1.2276
Dipole moment mu (Debye): 4.8328
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1127.7028
Zero-point vibrational energy (Hartree): 0.133213
Internal energy at 0 K (Hartree): -455.179131
Internal energy at 298.15 K (Hartree): -455.168893
Enthalpy at 298.15 K (Hartree): -455.167949
Free energy at 298.15 K (Hartree): -455.214537
Heat capacity at 298.15 K (cal/mol K): 36.12
Atomization energy at 0 K (kcal/mol): -1660.518708363
Atomization energy at 298.15 K (kcal/mol): -1669.2028054141
Atomization enthalpy at 298.15 K (kcal/mol): -1678.6857214221
Atomization free energy at 298.15 K (kcal/mol): -1545.980118102