Molecule SMILES: CC1C2C1C1CCC2C1
Rotational constants A, B, C (GHz): 3.09708, 1.38434, 1.36875
Dipole moment mu (Debye): 0.0592
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1111.2525
Zero-point vibrational energy (Hartree): 0.209972
Internal energy at 0 K (Hartree): -351.159615
Internal energy at 298.15 K (Hartree): -351.152242
Enthalpy at 298.15 K (Hartree): -351.151297
Free energy at 298.15 K (Hartree): -351.190818
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -2218.147051105
Atomization energy at 298.15 K (kcal/mol): -2233.9627879411
Atomization enthalpy at 298.15 K (kcal/mol): -2247.00305247
Atomization free energy at 298.15 K (kcal/mol): -2061.986416383