Molecule SMILES: CC12CC3OC1OC3C2
Rotational constants A, B, C (GHz): 2.68697, 1.936, 1.79882
Dipole moment mu (Debye): 2.2544
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 889.0476
Zero-point vibrational energy (Hartree): 0.162483
Internal energy at 0 K (Hartree): -423.022769
Internal energy at 298.15 K (Hartree): -423.016273
Enthalpy at 298.15 K (Hartree): -423.015329
Free energy at 298.15 K (Hartree): -423.0532
Heat capacity at 298.15 K (cal/mol K): 27.935
Atomization energy at 0 K (kcal/mol): -1859.6084887931
Atomization energy at 298.15 K (kcal/mol): -1872.419085028
Atomization enthalpy at 298.15 K (kcal/mol): -1883.0879930461
Atomization free energy at 298.15 K (kcal/mol): -1729.193293323