Molecule SMILES: OC1C23CCC12COC3
Rotational constants A, B, C (GHz): 2.68729, 1.59975, 1.48091
Dipole moment mu (Debye): 1.4904
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 989.8756
Zero-point vibrational energy (Hartree): 0.160907
Internal energy at 0 K (Hartree): -422.980548
Internal energy at 298.15 K (Hartree): -422.972938
Enthalpy at 298.15 K (Hartree): -422.971994
Free energy at 298.15 K (Hartree): -423.012116
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1833.1144313041
Atomization energy at 298.15 K (kcal/mol): -1845.225982513
Atomization enthalpy at 298.15 K (kcal/mol): -1855.894890531
Atomization free energy at 298.15 K (kcal/mol): -1703.4127135671