Molecule SMILES: C1OC23CC4C(OC24)C13
Rotational constants A, B, C (GHz): 2.98133, 2.13479, 1.71591
Dipole moment mu (Debye): 2.0526
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 832.5702
Zero-point vibrational energy (Hartree): 0.138431
Internal energy at 0 K (Hartree): -421.729958
Internal energy at 298.15 K (Hartree): -421.724075
Enthalpy at 298.15 K (Hartree): -421.723131
Free energy at 298.15 K (Hartree): -421.759856
Heat capacity at 298.15 K (cal/mol K): 25.483
Atomization energy at 0 K (kcal/mol): -1676.2095709081
Atomization energy at 298.15 K (kcal/mol): -1687.6277246721
Atomization enthalpy at 298.15 K (kcal/mol): -1697.11064068
Atomization free energy at 298.15 K (kcal/mol): -1558.8308749131