Molecule SMILES: O=C1CC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.26793, 1.55164, 1.30323
Dipole moment mu (Debye): 3.0753
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1012.6259
Zero-point vibrational energy (Hartree): 0.161815
Internal energy at 0 K (Hartree): -385.861886
Internal energy at 298.15 K (Hartree): -385.855047
Enthalpy at 298.15 K (Hartree): -385.854103
Free energy at 298.15 K (Hartree): -385.892886
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1895.3288111091
Atomization energy at 298.15 K (kcal/mol): -1907.924799266
Atomization enthalpy at 298.15 K (kcal/mol): -1918.593707284
Atomization free energy at 298.15 K (kcal/mol): -1765.526691932