Molecule SMILES: OC1CC11C2CC1C2O
Rotational constants A, B, C (GHz): 2.96095, 1.38683, 1.13585
Dipole moment mu (Debye): 1.804
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1111.0427
Zero-point vibrational energy (Hartree): 0.158902
Internal energy at 0 K (Hartree): -422.940921
Internal energy at 298.15 K (Hartree): -422.932793
Enthalpy at 298.15 K (Hartree): -422.931849
Free energy at 298.15 K (Hartree): -422.973211
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1808.2481321611
Atomization energy at 298.15 K (kcal/mol): -1820.0346337081
Atomization enthalpy at 298.15 K (kcal/mol): -1830.703541726
Atomization free energy at 298.15 K (kcal/mol): -1678.9994759221