Molecule SMILES: CCCC1(C)CCC=C1
Rotational constants A, B, C (GHz): 2.61475, 1.00316, 0.92022
Dipole moment mu (Debye): 0.0845
Isotropic polarizability alpha (Bohr^3): 94.4
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1485.8905
Zero-point vibrational energy (Hartree): 0.228916
Internal energy at 0 K (Hartree): -352.380714
Internal energy at 298.15 K (Hartree): -352.370619
Enthalpy at 298.15 K (Hartree): -352.369674
Free energy at 298.15 K (Hartree): -352.415786
Heat capacity at 298.15 K (cal/mol K): 38.472
Atomization energy at 0 K (kcal/mol): -2356.5460435821
Atomization energy at 298.15 K (kcal/mol): -2372.4308064081
Atomization enthalpy at 298.15 K (kcal/mol): -2386.657062947
Atomization free energy at 298.15 K (kcal/mol): -2189.4422794091