Molecule SMILES: COC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.8982, 1.28687, 1.08393
Dipole moment mu (Debye): 4.177
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1086.2459
Zero-point vibrational energy (Hartree): 0.115517
Internal energy at 0 K (Hartree): -399.802599
Internal energy at 298.15 K (Hartree): -399.79344
Enthalpy at 298.15 K (Hartree): -399.792496
Free energy at 298.15 K (Hartree): -399.837178
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1477.036331781
Atomization energy at 298.15 K (kcal/mol): -1484.620405555
Atomization enthalpy at 298.15 K (kcal/mol): -1492.917957062
Atomization free energy at 298.15 K (kcal/mol): -1378.0994977871