Molecule SMILES: CCOCCC(C)C#N
Rotational constants A, B, C (GHz): 4.4636, 0.55191, 0.50731
Dipole moment mu (Debye): 4.7733
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 2182.0988
Zero-point vibrational energy (Hartree): 0.191932
Internal energy at 0 K (Hartree): -404.365619
Internal energy at 298.15 K (Hartree): -404.354473
Enthalpy at 298.15 K (Hartree): -404.353529
Free energy at 298.15 K (Hartree): -404.403375
Heat capacity at 298.15 K (cal/mol K): 38.322
Atomization energy at 0 K (kcal/mol): -2062.136391034
Atomization energy at 298.15 K (kcal/mol): -2074.694728651
Atomization enthalpy at 298.15 K (kcal/mol): -2087.142624684
Atomization free energy at 298.15 K (kcal/mol): -1916.209173084