Molecule SMILES: COC(C)C#N
Rotational constants A, B, C (GHz): 4.3707, 3.32059, 2.02436
Dipole moment mu (Debye): 3.2128
Isotropic polarizability alpha (Bohr^3): 50.59
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 619.0012
Zero-point vibrational energy (Hartree): 0.106659
Internal energy at 0 K (Hartree): -286.495035
Internal energy at 298.15 K (Hartree): -286.487984
Enthalpy at 298.15 K (Hartree): -286.48704
Free energy at 298.15 K (Hartree): -286.525708
Heat capacity at 298.15 K (cal/mol K): 23.771
Atomization energy at 0 K (kcal/mol): -1228.409108364
Atomization energy at 298.15 K (kcal/mol): -1235.538238113
Atomization enthalpy at 298.15 K (kcal/mol): -1242.651052628
Atomization free energy at 298.15 K (kcal/mol): -1145.531484698