Molecule SMILES: CC12CC3(CO)C1OC23
Rotational constants A, B, C (GHz): 3.42806, 1.25101, 1.08536
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1167.0784
Zero-point vibrational energy (Hartree): 0.157662
Internal energy at 0 K (Hartree): -422.93204
Internal energy at 298.15 K (Hartree): -422.923493
Enthalpy at 298.15 K (Hartree): -422.922548
Free energy at 298.15 K (Hartree): -422.965073
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1802.675224732
Atomization energy at 298.15 K (kcal/mol): -1814.1988000081
Atomization enthalpy at 298.15 K (kcal/mol): -1824.8670805171
Atomization free energy at 298.15 K (kcal/mol): -1673.8928076801