Molecule SMILES: O=C1CC=CC2CCC12
Rotational constants A, B, C (GHz): 2.48944, 1.71513, 1.20882
Dipole moment mu (Debye): 2.8858
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1063.9946
Zero-point vibrational energy (Hartree): 0.161338
Internal energy at 0 K (Hartree): -385.914076
Internal energy at 298.15 K (Hartree): -385.906479
Enthalpy at 298.15 K (Hartree): -385.905535
Free energy at 298.15 K (Hartree): -385.946446
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1928.0785058191
Atomization energy at 298.15 K (kcal/mol): -1940.198842154
Atomization enthalpy at 298.15 K (kcal/mol): -1950.867750172
Atomization free energy at 298.15 K (kcal/mol): -1799.136073972