Molecule SMILES: COC(=O)CC#N
Rotational constants A, B, C (GHz): 9.46544, 1.40475, 1.24209
Dipole moment mu (Debye): 5.3249
Isotropic polarizability alpha (Bohr^3): 51.37
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 893.6806
Zero-point vibrational energy (Hartree): 0.088598
Internal energy at 0 K (Hartree): -360.556344
Internal energy at 298.15 K (Hartree): -360.548709
Enthalpy at 298.15 K (Hartree): -360.547764
Free energy at 298.15 K (Hartree): -360.589378
Heat capacity at 298.15 K (cal/mol K): 24.617
Atomization energy at 0 K (kcal/mol): -1226.6997738481
Atomization energy at 298.15 K (kcal/mol): -1232.573885597
Atomization enthalpy at 298.15 K (kcal/mol): -1239.092449089
Atomization free energy at 298.15 K (kcal/mol): -1149.291518626