Molecule SMILES: OC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.99389, 2.93053, 2.77446
Dipole moment mu (Debye): 1.3185
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 541.0403
Zero-point vibrational energy (Hartree): 0.101504
Internal energy at 0 K (Hartree): -307.193849
Internal energy at 298.15 K (Hartree): -307.188624
Enthalpy at 298.15 K (Hartree): -307.187679
Free energy at 298.15 K (Hartree): -307.222317
Heat capacity at 298.15 K (cal/mol K): 21.551
Atomization energy at 0 K (kcal/mol): -1284.510923
Atomization energy at 298.15 K (kcal/mol): -1292.787139201
Atomization enthalpy at 298.15 K (kcal/mol): -1299.898698698
Atomization free energy at 298.15 K (kcal/mol): -1198.116111389