Molecule SMILES: CCC1(C)CCC=C1
Rotational constants A, B, C (GHz): 3.08414, 1.58501, 1.44988
Dipole moment mu (Debye): 0.1472
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1034.0367
Zero-point vibrational energy (Hartree): 0.200582
Internal energy at 0 K (Hartree): -313.092383
Internal energy at 298.15 K (Hartree): -313.083666
Enthalpy at 298.15 K (Hartree): -313.082722
Free energy at 298.15 K (Hartree): -313.12525
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -2079.806416965
Atomization energy at 298.15 K (kcal/mol): -2093.8896014521
Atomization enthalpy at 298.15 K (kcal/mol): -2106.338124994
Atomization free energy at 298.15 K (kcal/mol): -1933.817075624