Molecule SMILES: C1C2C3OC4(COC24)C13
Rotational constants A, B, C (GHz): 2.95767, 2.15242, 1.72547
Dipole moment mu (Debye): 1.2297
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 830.6229
Zero-point vibrational energy (Hartree): 0.138199
Internal energy at 0 K (Hartree): -421.720936
Internal energy at 298.15 K (Hartree): -421.714978
Enthalpy at 298.15 K (Hartree): -421.714034
Free energy at 298.15 K (Hartree): -421.750878
Heat capacity at 298.15 K (cal/mol K): 25.688
Atomization energy at 0 K (kcal/mol): -1670.5481847101
Atomization energy at 298.15 K (kcal/mol): -1681.919275299
Atomization enthalpy at 298.15 K (kcal/mol): -1691.4021913071
Atomization free energy at 298.15 K (kcal/mol): -1553.197099111