Molecule SMILES: CCOCCCC#N
Rotational constants A, B, C (GHz): 10.58583, 0.59076, 0.56946
Dipole moment mu (Debye): 4.7361
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1903.3276
Zero-point vibrational energy (Hartree): 0.163838
Internal energy at 0 K (Hartree): -365.077594
Internal energy at 298.15 K (Hartree): -365.06785
Enthalpy at 298.15 K (Hartree): -365.066906
Free energy at 298.15 K (Hartree): -365.113334
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1785.588782171
Atomization energy at 298.15 K (kcal/mol): -1796.360601665
Atomization enthalpy at 298.15 K (kcal/mol): -1807.030137192
Atomization free energy at 298.15 K (kcal/mol): -1660.894586254