Molecule SMILES: O=CC12OC3C4C(C14)C23
Rotational constants A, B, C (GHz): 4.01736, 1.55693, 1.38589
Dipole moment mu (Debye): 4.3029
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 915.3249
Zero-point vibrational energy (Hartree): 0.112435
Internal energy at 0 K (Hartree): -420.541179
Internal energy at 298.15 K (Hartree): -420.534741
Enthalpy at 298.15 K (Hartree): -420.533797
Free energy at 298.15 K (Hartree): -420.572202
Heat capacity at 298.15 K (cal/mol K): 25.603
Atomization energy at 0 K (kcal/mol): -1558.0916693111
Atomization energy at 298.15 K (kcal/mol): -1567.384450092
Atomization enthalpy at 298.15 K (kcal/mol): -1575.68137409
Atomization free energy at 298.15 K (kcal/mol): -1454.789882713