Molecule SMILES: CC1=CCCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.73207, 1.3641, 1.03858
Dipole moment mu (Debye): 1.7398
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1227.2595
Zero-point vibrational energy (Hartree): 0.182993
Internal energy at 0 K (Hartree): -387.099309
Internal energy at 298.15 K (Hartree): -387.090777
Enthalpy at 298.15 K (Hartree): -387.089833
Free energy at 298.15 K (Hartree): -387.132241
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -2043.9712605021
Atomization energy at 298.15 K (kcal/mol): -2057.2819814101
Atomization enthalpy at 298.15 K (kcal/mol): -2069.136881438
Atomization free energy at 298.15 K (kcal/mol): -1902.0105269411