Molecule SMILES: C1OC11CC2COC2C1
Rotational constants A, B, C (GHz): 3.30072, 1.36796, 1.30074
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1047.6729
Zero-point vibrational energy (Hartree): 0.160733
Internal energy at 0 K (Hartree): -423.00027
Internal energy at 298.15 K (Hartree): -422.992887
Enthalpy at 298.15 K (Hartree): -422.991943
Free energy at 298.15 K (Hartree): -423.032323
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1845.4901638021
Atomization energy at 298.15 K (kcal/mol): -1857.7441595541
Atomization enthalpy at 298.15 K (kcal/mol): -1868.413067572
Atomization free energy at 298.15 K (kcal/mol): -1716.0927879301