Molecule SMILES: CC12CC3CC(OC13)O2
Rotational constants A, B, C (GHz): 2.85495, 1.95035, 1.66783
Dipole moment mu (Debye): 1.6076
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 902.8412
Zero-point vibrational energy (Hartree): 0.161797
Internal energy at 0 K (Hartree): -423.038207
Internal energy at 298.15 K (Hartree): -423.031484
Enthalpy at 298.15 K (Hartree): -423.03054
Free energy at 298.15 K (Hartree): -423.068829
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1869.2959727351
Atomization energy at 298.15 K (kcal/mol): -1881.9641244271
Atomization enthalpy at 298.15 K (kcal/mol): -1892.633032445
Atomization free energy at 298.15 K (kcal/mol): -1739.0006314841