Molecule SMILES: C1CC2CCC=CC2=C1
Rotational constants A, B, C (GHz): 3.29586, 1.44122, 1.05241
Dipole moment mu (Debye): 0.4049
Isotropic polarizability alpha (Bohr^3): 94.6
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1172.1684
Zero-point vibrational energy (Hartree): 0.186507
Internal energy at 0 K (Hartree): -350.00033
Internal energy at 298.15 K (Hartree): -349.992926
Enthalpy at 298.15 K (Hartree): -349.991982
Free energy at 298.15 K (Hartree): -350.031943
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -2118.5368999541
Atomization energy at 298.15 K (kcal/mol): -2132.5560785231
Atomization enthalpy at 298.15 K (kcal/mol): -2144.410978551
Atomization free energy at 298.15 K (kcal/mol): -1976.0045056941