Molecule SMILES: CC12CCC1C(O)CO2
Rotational constants A, B, C (GHz): 2.63705, 1.52058, 1.24822
Dipole moment mu (Debye): 0.9452
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1099.6266
Zero-point vibrational energy (Hartree): 0.182799
Internal energy at 0 K (Hartree): -424.224647
Internal energy at 298.15 K (Hartree): -424.215991
Enthalpy at 298.15 K (Hartree): -424.215047
Free energy at 298.15 K (Hartree): -424.257629
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1985.9461307811
Atomization energy at 298.15 K (kcal/mol): -1999.1784130641
Atomization enthalpy at 298.15 K (kcal/mol): -2011.0333130921
Atomization free energy at 298.15 K (kcal/mol): -1843.7607489981