Molecule SMILES: C1C2C3C4C5OC1(C24)C35
Rotational constants A, B, C (GHz): 3.1977, 2.43883, 1.99937
Dipole moment mu (Debye): 1.8968
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 758.6736
Zero-point vibrational energy (Hartree): 0.138597
Internal energy at 0 K (Hartree): -384.55107
Internal energy at 298.15 K (Hartree): -384.545775
Enthalpy at 298.15 K (Hartree): -384.544831
Free energy at 298.15 K (Hartree): -384.580252
Heat capacity at 298.15 K (cal/mol K): 24.351
Atomization energy at 0 K (kcal/mol): -1700.631593679
Atomization energy at 298.15 K (kcal/mol): -1712.4193502441
Atomization enthalpy at 298.15 K (kcal/mol): -1721.902266252
Atomization free energy at 298.15 K (kcal/mol): -1583.059624912