Molecule SMILES: OCC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.35132, 1.47133, 1.27614
Dipole moment mu (Debye): 1.5659
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1037.3868
Zero-point vibrational energy (Hartree): 0.160486
Internal energy at 0 K (Hartree): -385.853236
Internal energy at 298.15 K (Hartree): -385.845711
Enthalpy at 298.15 K (Hartree): -385.844766
Free energy at 298.15 K (Hartree): -385.884992
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1889.900858259
Atomization energy at 298.15 K (kcal/mol): -1902.0663752421
Atomization enthalpy at 298.15 K (kcal/mol): -1912.734655751
Atomization free energy at 298.15 K (kcal/mol): -1760.5731358861