Molecule SMILES: COCCCC1CC1C
Rotational constants A, B, C (GHz): 5.01869, 0.5102, 0.48802
Dipole moment mu (Debye): 1.0205
Isotropic polarizability alpha (Bohr^3): 91.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 2352.7809
Zero-point vibrational energy (Hartree): 0.227121
Internal energy at 0 K (Hartree): -389.473177
Internal energy at 298.15 K (Hartree): -389.461958
Enthalpy at 298.15 K (Hartree): -389.461014
Free energy at 298.15 K (Hartree): -389.510843
Heat capacity at 298.15 K (cal/mol K): 39.702
Atomization energy at 0 K (kcal/mol): -2277.8915554861
Atomization energy at 298.15 K (kcal/mol): -2293.0703706871
Atomization enthalpy at 298.15 K (kcal/mol): -2307.297254735
Atomization free energy at 298.15 K (kcal/mol): -2112.1595259871