Molecule SMILES: COC(=O)C#N
Rotational constants A, B, C (GHz): 9.53061, 2.46518, 1.98316
Dipole moment mu (Debye): 4.0593
Isotropic polarizability alpha (Bohr^3): 41.61
HOMO energy (Hartree): -0.3197
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 575.2916
Zero-point vibrational energy (Hartree): 0.06048
Internal energy at 0 K (Hartree): -321.254976
Internal energy at 298.15 K (Hartree): -321.248781
Enthalpy at 298.15 K (Hartree): -321.247837
Free energy at 298.15 K (Hartree): -321.285034
Heat capacity at 298.15 K (cal/mol K): 19.572
Atomization energy at 0 K (kcal/mol): -941.779312398
Atomization energy at 298.15 K (kcal/mol): -945.890751366
Atomization enthalpy at 298.15 K (kcal/mol): -950.631581861
Atomization free energy at 298.15 K (kcal/mol): -885.001670569