Molecule SMILES: CC12OC3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.78788, 2.26403, 1.70392
Dipole moment mu (Debye): 1.1789
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0966
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 867.3551
Zero-point vibrational energy (Hartree): 0.162168
Internal energy at 0 K (Hartree): -385.876882
Internal energy at 298.15 K (Hartree): -385.870501
Enthalpy at 298.15 K (Hartree): -385.869556
Free energy at 298.15 K (Hartree): -385.907124
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1904.7389360731
Atomization energy at 298.15 K (kcal/mol): -1917.622323352
Atomization enthalpy at 298.15 K (kcal/mol): -1928.290603861
Atomization free energy at 298.15 K (kcal/mol): -1774.461165074