Molecule SMILES: OCC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.58624, 1.49066, 1.33892
Dipole moment mu (Debye): 1.3659
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1005.8308
Zero-point vibrational energy (Hartree): 0.16035
Internal energy at 0 K (Hartree): -385.809104
Internal energy at 298.15 K (Hartree): -385.801846
Enthalpy at 298.15 K (Hartree): -385.800902
Free energy at 298.15 K (Hartree): -385.84067
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1862.207631071
Atomization energy at 298.15 K (kcal/mol): -1874.5406929571
Atomization enthalpy at 298.15 K (kcal/mol): -1885.209600975
Atomization free energy at 298.15 K (kcal/mol): -1732.760681988