Molecule SMILES: C1OC11C2CC1O2
Rotational constants A, B, C (GHz): 6.07059, 2.58726, 2.30006
Dipole moment mu (Debye): 3.1732
Isotropic polarizability alpha (Bohr^3): 54.07
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 597.8396
Zero-point vibrational energy (Hartree): 0.101456
Internal energy at 0 K (Hartree): -344.343476
Internal energy at 298.15 K (Hartree): -344.338074
Enthalpy at 298.15 K (Hartree): -344.33713
Free energy at 298.15 K (Hartree): -344.372419
Heat capacity at 298.15 K (cal/mol K): 21.129
Atomization energy at 0 K (kcal/mol): -1241.7273593801
Atomization energy at 298.15 K (kcal/mol): -1249.891878979
Atomization enthalpy at 298.15 K (kcal/mol): -1257.004065985
Atomization free energy at 298.15 K (kcal/mol): -1155.374590872