Molecule SMILES: CCOC(C)(C)CC#N
Rotational constants A, B, C (GHz): 1.96368, 1.17561, 0.90517
Dipole moment mu (Debye): 4.5474
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1425.6726
Zero-point vibrational energy (Hartree): 0.190761
Internal energy at 0 K (Hartree): -404.371031
Internal energy at 298.15 K (Hartree): -404.359996
Enthalpy at 298.15 K (Hartree): -404.359052
Free energy at 298.15 K (Hartree): -404.407511
Heat capacity at 298.15 K (cal/mol K): 39.682
Atomization energy at 0 K (kcal/mol): -2065.5324697421
Atomization energy at 298.15 K (kcal/mol): -2078.1604608581
Atomization enthalpy at 298.15 K (kcal/mol): -2090.608356891
Atomization free energy at 298.15 K (kcal/mol): -1918.804550308