Molecule SMILES: CCCOCC(C)C#N
Rotational constants A, B, C (GHz): 5.03498, 0.5569, 0.51845
Dipole moment mu (Debye): 4.068
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 2149.3004
Zero-point vibrational energy (Hartree): 0.191971
Internal energy at 0 K (Hartree): -404.367848
Internal energy at 298.15 K (Hartree): -404.356727
Enthalpy at 298.15 K (Hartree): -404.355783
Free energy at 298.15 K (Hartree): -404.405351
Heat capacity at 298.15 K (cal/mol K): 38.331
Atomization energy at 0 K (kcal/mol): -2063.535108595
Atomization energy at 298.15 K (kcal/mol): -2076.109133937
Atomization enthalpy at 298.15 K (kcal/mol): -2088.55702997
Atomization free energy at 298.15 K (kcal/mol): -1917.449130868