Molecule SMILES: OC12C3CC4C(C13)C24O
Rotational constants A, B, C (GHz): 2.29978, 2.20162, 1.53337
Dipole moment mu (Debye): 0.5913
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 905.0786
Zero-point vibrational energy (Hartree): 0.136264
Internal energy at 0 K (Hartree): -421.768806
Internal energy at 298.15 K (Hartree): -421.761608
Enthalpy at 298.15 K (Hartree): -421.760664
Free energy at 298.15 K (Hartree): -421.79982
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1700.5870405401
Atomization energy at 298.15 K (kcal/mol): -1711.1800199691
Atomization enthalpy at 298.15 K (kcal/mol): -1720.662935977
Atomization free energy at 298.15 K (kcal/mol): -1583.908644589