Molecule SMILES: CCOC(C)(CN)C#N
Rotational constants A, B, C (GHz): 1.87726, 1.17426, 1.07637
Dipole moment mu (Debye): 3.1347
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1344.7684
Zero-point vibrational energy (Hartree): 0.180335
Internal energy at 0 K (Hartree): -420.413612
Internal energy at 298.15 K (Hartree): -420.402636
Enthalpy at 298.15 K (Hartree): -420.401692
Free energy at 298.15 K (Hartree): -420.449758
Heat capacity at 298.15 K (cal/mol K): 39.151
Atomization energy at 0 K (kcal/mol): -1943.6482591271
Atomization energy at 298.15 K (kcal/mol): -1955.4240930211
Atomization enthalpy at 298.15 K (kcal/mol): -1967.278993049
Atomization free energy at 298.15 K (kcal/mol): -1803.0881256541