Molecule SMILES: CN=COC(C)C#N
Rotational constants A, B, C (GHz): 3.81525, 1.08111, 0.8794
Dipole moment mu (Debye): 3.2555
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1302.2144
Zero-point vibrational energy (Hartree): 0.12792
Internal energy at 0 K (Hartree): -379.926646
Internal energy at 298.15 K (Hartree): -379.917413
Enthalpy at 298.15 K (Hartree): -379.916469
Free energy at 298.15 K (Hartree): -379.961492
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1542.606002209
Atomization energy at 298.15 K (kcal/mol): -1551.032193061
Atomization enthalpy at 298.15 K (kcal/mol): -1559.922740573
Atomization free energy at 298.15 K (kcal/mol): -1437.099148985