Molecule SMILES: OC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 4.11848, 2.39736, 2.14157
Dipole moment mu (Debye): 0.6382
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 671.678
Zero-point vibrational energy (Hartree): 0.108005
Internal energy at 0 K (Hartree): -382.467801
Internal energy at 298.15 K (Hartree): -382.462199
Enthalpy at 298.15 K (Hartree): -382.461255
Free energy at 298.15 K (Hartree): -382.497103
Heat capacity at 298.15 K (cal/mol K): 23.472
Atomization energy at 0 K (kcal/mol): -1415.8943648571
Atomization energy at 298.15 K (kcal/mol): -1424.822562909
Atomization enthalpy at 298.15 K (kcal/mol): -1432.527118411
Atomization free energy at 298.15 K (kcal/mol): -1320.639753675