Molecule SMILES: CC12CC(CO)(C1)CO2
Rotational constants A, B, C (GHz): 3.69687, 1.14199, 1.072
Dipole moment mu (Debye): 2.6727
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1219.8639
Zero-point vibrational energy (Hartree): 0.182282
Internal energy at 0 K (Hartree): -424.208337
Internal energy at 298.15 K (Hartree): -424.199541
Enthalpy at 298.15 K (Hartree): -424.198597
Free energy at 298.15 K (Hartree): -424.241422
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1975.711458991
Atomization energy at 298.15 K (kcal/mol): -1988.8558900141
Atomization enthalpy at 298.15 K (kcal/mol): -2000.710790042
Atomization free energy at 298.15 K (kcal/mol): -1833.5907106351