Molecule SMILES: CC1C2C3OCC2(O)C13
Rotational constants A, B, C (GHz): 2.82915, 1.68136, 1.22881
Dipole moment mu (Debye): 1.452
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1046.1523
Zero-point vibrational energy (Hartree): 0.159796
Internal energy at 0 K (Hartree): -422.978926
Internal energy at 298.15 K (Hartree): -422.971246
Enthalpy at 298.15 K (Hartree): -422.970302
Free energy at 298.15 K (Hartree): -423.010547
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1832.0966117061
Atomization energy at 298.15 K (kcal/mol): -1844.164237285
Atomization enthalpy at 298.15 K (kcal/mol): -1854.8331453031
Atomization free energy at 298.15 K (kcal/mol): -1702.428151946