Molecule SMILES: CCOC(C)CCC#N
Rotational constants A, B, C (GHz): 2.54619, 0.74818, 0.60495
Dipole moment mu (Debye): 5.1108
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1859.8031
Zero-point vibrational energy (Hartree): 0.191706
Internal energy at 0 K (Hartree): -404.371899
Internal energy at 298.15 K (Hartree): -404.360833
Enthalpy at 298.15 K (Hartree): -404.359889
Free energy at 298.15 K (Hartree): -404.409463
Heat capacity at 298.15 K (cal/mol K): 38.489
Atomization energy at 0 K (kcal/mol): -2066.0771475541
Atomization energy at 298.15 K (kcal/mol): -2078.6856858911
Atomization enthalpy at 298.15 K (kcal/mol): -2091.133581924
Atomization free energy at 298.15 K (kcal/mol): -1920.029447876