Molecule SMILES: O=C1C2CC2CC2CC12
Rotational constants A, B, C (GHz): 2.19386, 1.97231, 1.31408
Dipole moment mu (Debye): 3.5787
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1019.2822
Zero-point vibrational energy (Hartree): 0.16215
Internal energy at 0 K (Hartree): -385.89866
Internal energy at 298.15 K (Hartree): -385.891364
Enthalpy at 298.15 K (Hartree): -385.89042
Free energy at 298.15 K (Hartree): -385.930197
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1918.4048270751
Atomization energy at 298.15 K (kcal/mol): -1930.7140436191
Atomization enthalpy at 298.15 K (kcal/mol): -1941.382951637
Atomization free energy at 298.15 K (kcal/mol): -1788.9396802311