Molecule SMILES: CC1C2C1C1=CCCC21
Rotational constants A, B, C (GHz): 3.99476, 1.16826, 1.07698
Dipole moment mu (Debye): 0.579
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1226.6581
Zero-point vibrational energy (Hartree): 0.184161
Internal energy at 0 K (Hartree): -349.917733
Internal energy at 298.15 K (Hartree): -349.909941
Enthalpy at 298.15 K (Hartree): -349.908997
Free energy at 298.15 K (Hartree): -349.949645
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -2066.706539081
Atomization energy at 298.15 K (kcal/mol): -2080.4822441581
Atomization enthalpy at 298.15 K (kcal/mol): -2092.337144186
Atomization free energy at 298.15 K (kcal/mol): -1924.361770012