Molecule SMILES: CN=COC(C)CC#N
Rotational constants A, B, C (GHz): 1.98411, 1.10277, 0.74509
Dipole moment mu (Debye): 4.0808
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1542.3364
Zero-point vibrational energy (Hartree): 0.156501
Internal energy at 0 K (Hartree): -419.222736
Internal energy at 298.15 K (Hartree): -419.212311
Enthalpy at 298.15 K (Hartree): -419.211367
Free energy at 298.15 K (Hartree): -419.25925
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -1824.214471157
Atomization energy at 298.15 K (kcal/mol): -1834.558957022
Atomization enthalpy at 298.15 K (kcal/mol): -1845.22786504
Atomization free energy at 298.15 K (kcal/mol): -1697.256222768