Molecule SMILES: C1CC1C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.38331, 0.80592, 0.76754
Dipole moment mu (Debye): 1.8595
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1536.8397
Zero-point vibrational energy (Hartree): 0.182368
Internal energy at 0 K (Hartree): -387.044769
Internal energy at 298.15 K (Hartree): -387.036238
Enthalpy at 298.15 K (Hartree): -387.035294
Free energy at 298.15 K (Hartree): -387.078464
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -2009.746919642
Atomization energy at 298.15 K (kcal/mol): -2023.0582680591
Atomization enthalpy at 298.15 K (kcal/mol): -2034.913168087
Atomization free energy at 298.15 K (kcal/mol): -1868.2649754481