Molecule SMILES: CCCC1CCC=C1C
Rotational constants A, B, C (GHz): 2.68599, 0.94169, 0.73409
Dipole moment mu (Debye): 0.2418
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1658.4623
Zero-point vibrational energy (Hartree): 0.229217
Internal energy at 0 K (Hartree): -352.388135
Internal energy at 298.15 K (Hartree): -352.377974
Enthalpy at 298.15 K (Hartree): -352.37703
Free energy at 298.15 K (Hartree): -352.423384
Heat capacity at 298.15 K (cal/mol K): 38.173
Atomization energy at 0 K (kcal/mol): -2361.202787871
Atomization energy at 298.15 K (kcal/mol): -2377.0461351031
Atomization enthalpy at 298.15 K (kcal/mol): -2391.273019151
Atomization free energy at 298.15 K (kcal/mol): -2194.2100927911