Molecule SMILES: COCCCCCC#N
Rotational constants A, B, C (GHz): 10.7479, 0.38687, 0.3787
Dipole moment mu (Debye): 4.7495
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 2776.6315
Zero-point vibrational energy (Hartree): 0.192545
Internal energy at 0 K (Hartree): -404.361596
Internal energy at 298.15 K (Hartree): -404.350532
Enthalpy at 298.15 K (Hartree): -404.349588
Free energy at 298.15 K (Hartree): -404.399367
Heat capacity at 298.15 K (cal/mol K): 37.513
Atomization energy at 0 K (kcal/mol): -2059.6119223271
Atomization energy at 298.15 K (kcal/mol): -2072.221715682
Atomization enthalpy at 298.15 K (kcal/mol): -2084.669611715
Atomization free energy at 298.15 K (kcal/mol): -1913.6941170121