Molecule SMILES: O=C1C2C3OC4C(C23)C14
Rotational constants A, B, C (GHz): 3.08731, 1.97263, 1.72364
Dipole moment mu (Debye): 3.6736
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 818.0262
Zero-point vibrational energy (Hartree): 0.115579
Internal energy at 0 K (Hartree): -420.630057
Internal energy at 298.15 K (Hartree): -420.624386
Enthalpy at 298.15 K (Hartree): -420.623442
Free energy at 298.15 K (Hartree): -420.659981
Heat capacity at 298.15 K (cal/mol K): 24.101
Atomization energy at 0 K (kcal/mol): -1613.8634142131
Atomization energy at 298.15 K (kcal/mol): -1623.6374943971
Atomization enthalpy at 298.15 K (kcal/mol): -1631.934418395
Atomization free energy at 298.15 K (kcal/mol): -1509.8719952241