Molecule SMILES: CCC1CCCC=C1C
Rotational constants A, B, C (GHz): 2.14879, 1.33353, 0.88103
Dipole moment mu (Debye): 0.215
Isotropic polarizability alpha (Bohr^3): 95.71
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1431.0871
Zero-point vibrational energy (Hartree): 0.230232
Internal energy at 0 K (Hartree): -352.389695
Internal energy at 298.15 K (Hartree): -352.379993
Enthalpy at 298.15 K (Hartree): -352.379049
Free energy at 298.15 K (Hartree): -352.423994
Heat capacity at 298.15 K (cal/mol K): 37.698
Atomization energy at 0 K (kcal/mol): -2362.1817019111
Atomization energy at 298.15 K (kcal/mol): -2378.3130757741
Atomization enthalpy at 298.15 K (kcal/mol): -2392.539959822
Atomization free energy at 298.15 K (kcal/mol): -2194.5928732811