Molecule SMILES: CC1=CCC2CCC1C2
Rotational constants A, B, C (GHz): 2.52265, 1.64636, 1.3209
Dipole moment mu (Debye): 0.2101
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1104.2731
Zero-point vibrational energy (Hartree): 0.209555
Internal energy at 0 K (Hartree): -351.196776
Internal energy at 298.15 K (Hartree): -351.188847
Enthalpy at 298.15 K (Hartree): -351.187903
Free energy at 298.15 K (Hartree): -351.228786
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -2241.465913054
Atomization energy at 298.15 K (kcal/mol): -2256.9327548861
Atomization enthalpy at 298.15 K (kcal/mol): -2269.973646924
Atomization free energy at 298.15 K (kcal/mol): -2085.8116780951