Molecule SMILES: O=C1C2OC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.47771, 1.86602, 1.63327
Dipole moment mu (Debye): 3.6803
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 830.2477
Zero-point vibrational energy (Hartree): 0.114497
Internal energy at 0 K (Hartree): -420.581615
Internal energy at 298.15 K (Hartree): -420.575721
Enthalpy at 298.15 K (Hartree): -420.574777
Free energy at 298.15 K (Hartree): -420.611819
Heat capacity at 298.15 K (cal/mol K): 24.444
Atomization energy at 0 K (kcal/mol): -1583.4656232351
Atomization energy at 298.15 K (kcal/mol): -1593.099768912
Atomization enthalpy at 298.15 K (kcal/mol): -1601.39669291
Atomization free energy at 298.15 K (kcal/mol): -1479.649906766