Molecule SMILES: OC12CC3C4C(OC13)C24
Rotational constants A, B, C (GHz): 2.81801, 2.07618, 1.81442
Dipole moment mu (Debye): 1.7483
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 830.2294
Zero-point vibrational energy (Hartree): 0.138624
Internal energy at 0 K (Hartree): -421.799318
Internal energy at 298.15 K (Hartree): -421.793208
Enthalpy at 298.15 K (Hartree): -421.792264
Free energy at 298.15 K (Hartree): -421.82934
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1719.7335951481
Atomization energy at 298.15 K (kcal/mol): -1731.0093043691
Atomization enthalpy at 298.15 K (kcal/mol): -1740.492220377
Atomization free energy at 298.15 K (kcal/mol): -1602.4327102691