Molecule SMILES: OC1CC2(CC3OC23)C1
Rotational constants A, B, C (GHz): 4.55746, 1.01389, 0.97551
Dipole moment mu (Debye): 1.4839
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1245.8053
Zero-point vibrational energy (Hartree): 0.158662
Internal energy at 0 K (Hartree): -422.966912
Internal energy at 298.15 K (Hartree): -422.958856
Enthalpy at 298.15 K (Hartree): -422.957912
Free energy at 298.15 K (Hartree): -422.999639
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1824.55771858
Atomization energy at 298.15 K (kcal/mol): -1836.3894007751
Atomization enthalpy at 298.15 K (kcal/mol): -1847.058308793
Atomization free energy at 298.15 K (kcal/mol): -1695.5832837741