Molecule SMILES: COC12C3C4C(C13)C24O
Rotational constants A, B, C (GHz): 3.06003, 1.562, 1.23265
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1034.068
Zero-point vibrational energy (Hartree): 0.133598
Internal energy at 0 K (Hartree): -421.685844
Internal energy at 298.15 K (Hartree): -421.677832
Enthalpy at 298.15 K (Hartree): -421.676888
Free energy at 298.15 K (Hartree): -421.718447
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1648.527638882
Atomization energy at 298.15 K (kcal/mol): -1658.6098259851
Atomization enthalpy at 298.15 K (kcal/mol): -1668.092741993
Atomization free energy at 298.15 K (kcal/mol): -1532.8463547321