Molecule SMILES: C1C2C1C1C=CCC21
Rotational constants A, B, C (GHz): 3.84611, 2.22237, 1.9433
Dipole moment mu (Debye): 0.2477
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 771.4986
Zero-point vibrational energy (Hartree): 0.156803
Internal energy at 0 K (Hartree): -310.646741
Internal energy at 298.15 K (Hartree): -310.640683
Enthalpy at 298.15 K (Hartree): -310.639739
Free energy at 298.15 K (Hartree): -310.676536
Heat capacity at 298.15 K (cal/mol K): 25.505
Atomization energy at 0 K (kcal/mol): -1800.8472910151
Atomization energy at 298.15 K (kcal/mol): -1813.0448109571
Atomization enthalpy at 298.15 K (kcal/mol): -1823.121350479
Atomization free energy at 298.15 K (kcal/mol): -1679.67216557