Molecule SMILES: CC12CC(=O)C1(O)CO2
Rotational constants A, B, C (GHz): 2.33637, 1.60984, 1.41875
Dipole moment mu (Debye): 1.1353
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1006.4485
Zero-point vibrational energy (Hartree): 0.133293
Internal energy at 0 K (Hartree): -458.949237
Internal energy at 298.15 K (Hartree): -458.940554
Enthalpy at 298.15 K (Hartree): -458.93961
Free energy at 298.15 K (Hartree): -458.982431
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1677.1332641561
Atomization energy at 298.15 K (kcal/mol): -1686.7937652111
Atomization enthalpy at 298.15 K (kcal/mol): -1696.2766812191
Atomization free energy at 298.15 K (kcal/mol): -1561.566814153