Molecule SMILES: C1C2CC3=CCCCC123
Rotational constants A, B, C (GHz): 3.01364, 1.61189, 1.18959
Dipole moment mu (Debye): 0.5289
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1095.8547
Zero-point vibrational energy (Hartree): 0.185538
Internal energy at 0 K (Hartree): -349.943346
Internal energy at 298.15 K (Hartree): -349.935958
Enthalpy at 298.15 K (Hartree): -349.935014
Free energy at 298.15 K (Hartree): -349.974739
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -2082.7789270981
Atomization energy at 298.15 K (kcal/mol): -2096.8081458111
Atomization enthalpy at 298.15 K (kcal/mol): -2108.663045839
Atomization free energy at 298.15 K (kcal/mol): -1940.1084808581