Molecule SMILES: CC12C3OC3C3C1CC23
Rotational constants A, B, C (GHz): 2.83556, 2.00532, 1.47791
Dipole moment mu (Debye): 1.8591
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 932.8829
Zero-point vibrational energy (Hartree): 0.160744
Internal energy at 0 K (Hartree): -385.822005
Internal energy at 298.15 K (Hartree): -385.815216
Enthalpy at 298.15 K (Hartree): -385.814272
Free energy at 298.15 K (Hartree): -385.852669
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1870.30312468
Atomization energy at 298.15 K (kcal/mol): -1882.930488287
Atomization enthalpy at 298.15 K (kcal/mol): -1893.599396305
Atomization free energy at 298.15 K (kcal/mol): -1740.290162479