Molecule SMILES: CCCOC(C)CC#N
Rotational constants A, B, C (GHz): 2.16852, 0.85531, 0.64658
Dipole moment mu (Debye): 4.3169
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1788.9664
Zero-point vibrational energy (Hartree): 0.191546
Internal energy at 0 K (Hartree): -404.369937
Internal energy at 298.15 K (Hartree): -404.358825
Enthalpy at 298.15 K (Hartree): -404.357881
Free energy at 298.15 K (Hartree): -404.407637
Heat capacity at 298.15 K (cal/mol K): 38.56
Atomization energy at 0 K (kcal/mol): -2064.8459748961
Atomization energy at 298.15 K (kcal/mol): -2077.4256478191
Atomization enthalpy at 298.15 K (kcal/mol): -2089.873543852
Atomization free energy at 298.15 K (kcal/mol): -1918.8836164421