Molecule SMILES: O=C1C2C3CC2CC1C3
Rotational constants A, B, C (GHz): 2.93599, 1.6927, 1.69039
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 919.9681
Zero-point vibrational energy (Hartree): 0.163501
Internal energy at 0 K (Hartree): -385.917647
Internal energy at 298.15 K (Hartree): -385.911225
Enthalpy at 298.15 K (Hartree): -385.910281
Free energy at 298.15 K (Hartree): -385.948171
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1930.319340458
Atomization energy at 298.15 K (kcal/mol): -1943.1769998681
Atomization enthalpy at 298.15 K (kcal/mol): -1953.845907886
Atomization free energy at 298.15 K (kcal/mol): -1800.2185269971