Molecule SMILES: CCCC(OCC)C#N
Rotational constants A, B, C (GHz): 1.81007, 0.97713, 0.66734
Dipole moment mu (Debye): 3.5026
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1753.1837
Zero-point vibrational energy (Hartree): 0.191666
Internal energy at 0 K (Hartree): -404.366743
Internal energy at 298.15 K (Hartree): -404.355608
Enthalpy at 298.15 K (Hartree): -404.354664
Free energy at 298.15 K (Hartree): -404.404168
Heat capacity at 298.15 K (cal/mol K): 38.536
Atomization energy at 0 K (kcal/mol): -2062.8417111501
Atomization energy at 298.15 K (kcal/mol): -2075.4069513661
Atomization enthalpy at 298.15 K (kcal/mol): -2087.854847399
Atomization free energy at 298.15 K (kcal/mol): -1916.7067877211