Molecule SMILES: CC12OCC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.63039, 2.30772, 1.609
Dipole moment mu (Debye): 1.4932
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 891.2591
Zero-point vibrational energy (Hartree): 0.161195
Internal energy at 0 K (Hartree): -385.850923
Internal energy at 298.15 K (Hartree): -385.844187
Enthalpy at 298.15 K (Hartree): -385.843243
Free energy at 298.15 K (Hartree): -385.881513
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1888.4494299421
Atomization energy at 298.15 K (kcal/mol): -1901.110051526
Atomization enthalpy at 298.15 K (kcal/mol): -1911.778959544
Atomization free energy at 298.15 K (kcal/mol): -1758.390032075