Molecule SMILES: CC12CCC1(O)C(=O)O2
Rotational constants A, B, C (GHz): 2.20049, 1.67578, 1.48227
Dipole moment mu (Debye): 3.2077
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 998.513
Zero-point vibrational energy (Hartree): 0.134312
Internal energy at 0 K (Hartree): -458.98207
Internal energy at 298.15 K (Hartree): -458.97346
Enthalpy at 298.15 K (Hartree): -458.972516
Free energy at 298.15 K (Hartree): -459.01511
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1697.7362671531
Atomization energy at 298.15 K (kcal/mol): -1707.442576365
Atomization enthalpy at 298.15 K (kcal/mol): -1716.9254923731
Atomization free energy at 298.15 K (kcal/mol): -1582.073180764