Molecule SMILES: CC1CC2=CCCC12
Rotational constants A, B, C (GHz): 3.53431, 1.87889, 1.53793
Dipole moment mu (Debye): 0.4709
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 920.3633
Zero-point vibrational energy (Hartree): 0.178828
Internal energy at 0 K (Hartree): -311.859821
Internal energy at 298.15 K (Hartree): -311.852498
Enthalpy at 298.15 K (Hartree): -311.851554
Free energy at 298.15 K (Hartree): -311.891056
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1934.214288821
Atomization energy at 298.15 K (kcal/mol): -1947.3951153661
Atomization enthalpy at 298.15 K (kcal/mol): -1958.657646898
Atomization free energy at 298.15 K (kcal/mol): -1800.571814564