Molecule SMILES: CC12C3C1C1(O)CC3C21
Rotational constants A, B, C (GHz): 2.9536, 1.72791, 1.38521
Dipole moment mu (Debye): 1.1813
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 993.6083
Zero-point vibrational energy (Hartree): 0.159444
Internal energy at 0 K (Hartree): -385.82199
Internal energy at 298.15 K (Hartree): -385.814553
Enthalpy at 298.15 K (Hartree): -385.813608
Free energy at 298.15 K (Hartree): -385.85323
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1870.2937120451
Atomization energy at 298.15 K (kcal/mol): -1882.5144498201
Atomization enthalpy at 298.15 K (kcal/mol): -1893.182730329
Atomization free energy at 298.15 K (kcal/mol): -1740.6421950281