Molecule SMILES: CC12CCCC1(O)CO2
Rotational constants A, B, C (GHz): 2.02303, 1.86533, 1.54308
Dipole moment mu (Debye): 2.2568
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1024.1668
Zero-point vibrational energy (Hartree): 0.182321
Internal energy at 0 K (Hartree): -424.234236
Internal energy at 298.15 K (Hartree): -424.225476
Enthalpy at 298.15 K (Hartree): -424.224532
Free energy at 298.15 K (Hartree): -424.266953
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1991.9633145821
Atomization energy at 298.15 K (kcal/mol): -2005.1303359291
Atomization enthalpy at 298.15 K (kcal/mol): -2016.9852359571
Atomization free energy at 298.15 K (kcal/mol): -1849.6116429141