Molecule SMILES: CC12CC1(O)C(=O)CO2
Rotational constants A, B, C (GHz): 2.44415, 1.76325, 1.26196
Dipole moment mu (Debye): 1.4213
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1017.1675
Zero-point vibrational energy (Hartree): 0.133732
Internal energy at 0 K (Hartree): -458.967727
Internal energy at 298.15 K (Hartree): -458.959127
Enthalpy at 298.15 K (Hartree): -458.958183
Free energy at 298.15 K (Hartree): -459.000669
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1688.7359055661
Atomization energy at 298.15 K (kcal/mol): -1698.4484898681
Atomization enthalpy at 298.15 K (kcal/mol): -1707.9314058761
Atomization free energy at 298.15 K (kcal/mol): -1573.011323295