Molecule SMILES: COCCCCC1CC1
Rotational constants A, B, C (GHz): 7.53249, 0.42937, 0.42114
Dipole moment mu (Debye): 1.0264
Isotropic polarizability alpha (Bohr^3): 91.47
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 2659.7069
Zero-point vibrational energy (Hartree): 0.227557
Internal energy at 0 K (Hartree): -389.472166
Internal energy at 298.15 K (Hartree): -389.461105
Enthalpy at 298.15 K (Hartree): -389.46016
Free energy at 298.15 K (Hartree): -389.509896
Heat capacity at 298.15 K (cal/mol K): 39.037
Atomization energy at 0 K (kcal/mol): -2277.2571438871
Atomization energy at 298.15 K (kcal/mol): -2292.5351055101
Atomization enthalpy at 298.15 K (kcal/mol): -2306.761362049
Atomization free energy at 298.15 K (kcal/mol): -2111.5652749641