Molecule SMILES: CC12CC3CC1(CO2)O3
Rotational constants A, B, C (GHz): 2.64164, 1.96934, 1.62599
Dipole moment mu (Debye): 0.8907
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 914.9514
Zero-point vibrational energy (Hartree): 0.159765
Internal energy at 0 K (Hartree): -422.939715
Internal energy at 298.15 K (Hartree): -422.932497
Enthalpy at 298.15 K (Hartree): -422.931553
Free energy at 298.15 K (Hartree): -422.970761
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1807.4913563071
Atomization energy at 298.15 K (kcal/mol): -1819.8488910441
Atomization enthalpy at 298.15 K (kcal/mol): -1830.5177990621
Atomization free energy at 298.15 K (kcal/mol): -1677.4620788721