Molecule SMILES: CC12CC3C(OC13)C2O
Rotational constants A, B, C (GHz): 2.25454, 2.1862, 1.55857
Dipole moment mu (Debye): 2.1392
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 932.4415
Zero-point vibrational energy (Hartree): 0.160735
Internal energy at 0 K (Hartree): -422.988477
Internal energy at 298.15 K (Hartree): -422.981259
Enthalpy at 298.15 K (Hartree): -422.980314
Free energy at 298.15 K (Hartree): -423.019588
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1838.0899501651
Atomization energy at 298.15 K (kcal/mol): -1850.4474849021
Atomization enthalpy at 298.15 K (kcal/mol): -1861.1157654111
Atomization free energy at 298.15 K (kcal/mol): -1708.1014608151