Molecule SMILES: OC12CC3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.69594, 2.0276, 1.53003
Dipole moment mu (Debye): 2.1841
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 893.0788
Zero-point vibrational energy (Hartree): 0.136208
Internal energy at 0 K (Hartree): -421.767345
Internal energy at 298.15 K (Hartree): -421.76023
Enthalpy at 298.15 K (Hartree): -421.759286
Free energy at 298.15 K (Hartree): -421.798179
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1699.670249891
Atomization energy at 298.15 K (kcal/mol): -1710.315312567
Atomization enthalpy at 298.15 K (kcal/mol): -1719.798228575
Atomization free energy at 298.15 K (kcal/mol): -1582.8789023201