Molecule SMILES: CC1=CCC=CCC1
Rotational constants A, B, C (GHz): 3.17565, 1.83393, 1.28022
Dipole moment mu (Debye): 0.3402
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1012.1788
Zero-point vibrational energy (Hartree): 0.178369
Internal energy at 0 K (Hartree): -311.885822
Internal energy at 298.15 K (Hartree): -311.877837
Enthalpy at 298.15 K (Hartree): -311.876893
Free energy at 298.15 K (Hartree): -311.91818
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1950.53015033
Atomization energy at 298.15 K (kcal/mol): -1963.2955659171
Atomization enthalpy at 298.15 K (kcal/mol): -1974.558097449
Atomization free energy at 298.15 K (kcal/mol): -1817.5923686801