Molecule SMILES: CC12CC1C1(CO)OC21
Rotational constants A, B, C (GHz): 3.66225, 1.13235, 1.0931
Dipole moment mu (Debye): 2.0879
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1199.8262
Zero-point vibrational energy (Hartree): 0.157659
Internal energy at 0 K (Hartree): -422.949755
Internal energy at 298.15 K (Hartree): -422.941227
Enthalpy at 298.15 K (Hartree): -422.940283
Free energy at 298.15 K (Hartree): -422.982558
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1813.7915466671
Atomization energy at 298.15 K (kcal/mol): -1825.3270446141
Atomization enthalpy at 298.15 K (kcal/mol): -1835.9959526321
Atomization free energy at 298.15 K (kcal/mol): -1684.8648025451