Molecule SMILES: CCCCOCCC#N
Rotational constants A, B, C (GHz): 11.17981, 0.40775, 0.39925
Dipole moment mu (Debye): 4.0868
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 2689.7334
Zero-point vibrational energy (Hartree): 0.192242
Internal energy at 0 K (Hartree): -404.366131
Internal energy at 298.15 K (Hartree): -404.355012
Enthalpy at 298.15 K (Hartree): -404.354068
Free energy at 298.15 K (Hartree): -404.404133
Heat capacity at 298.15 K (cal/mol K): 37.688
Atomization energy at 0 K (kcal/mol): -2062.4576756421
Atomization energy at 298.15 K (kcal/mol): -2075.032956002
Atomization enthalpy at 298.15 K (kcal/mol): -2087.480852035
Atomization free energy at 298.15 K (kcal/mol): -1916.684824906