Molecule SMILES: C1CC(O1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.83011, 1.24473, 1.17469
Dipole moment mu (Debye): 1.8878
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1119.4119
Zero-point vibrational energy (Hartree): 0.159625
Internal energy at 0 K (Hartree): -422.934793
Internal energy at 298.15 K (Hartree): -422.927072
Enthalpy at 298.15 K (Hartree): -422.926128
Free energy at 298.15 K (Hartree): -422.967843
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1804.4027570091
Atomization energy at 298.15 K (kcal/mol): -1816.444654719
Atomization enthalpy at 298.15 K (kcal/mol): -1827.113562737
Atomization free energy at 298.15 K (kcal/mol): -1675.63100761