Molecule SMILES: CC1C2C3C=C(C)C1C23
Rotational constants A, B, C (GHz): 2.40328, 1.85004, 1.39842
Dipole moment mu (Debye): 0.3233
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1038.4167
Zero-point vibrational energy (Hartree): 0.183551
Internal energy at 0 K (Hartree): -349.93792
Internal energy at 298.15 K (Hartree): -349.929929
Enthalpy at 298.15 K (Hartree): -349.928984
Free energy at 298.15 K (Hartree): -349.969879
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -2079.3740632641
Atomization energy at 298.15 K (kcal/mol): -2093.0248940501
Atomization enthalpy at 298.15 K (kcal/mol): -2104.879166569
Atomization free energy at 298.15 K (kcal/mol): -1937.0587871181