Molecule SMILES: CCC1=CCC2(CO2)C1
Rotational constants A, B, C (GHz): 3.72243, 0.97283, 0.8611
Dipole moment mu (Debye): 1.8515
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1426.2784
Zero-point vibrational energy (Hartree): 0.182051
Internal energy at 0 K (Hartree): -387.092767
Internal energy at 298.15 K (Hartree): -387.083791
Enthalpy at 298.15 K (Hartree): -387.082847
Free energy at 298.15 K (Hartree): -387.127092
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -2039.866096624
Atomization energy at 298.15 K (kcal/mol): -2052.8982035361
Atomization enthalpy at 298.15 K (kcal/mol): -2064.753103564
Atomization free energy at 298.15 K (kcal/mol): -1898.7794831001