Molecule SMILES: CC1=CCCC=CC1
Rotational constants A, B, C (GHz): 3.21349, 1.79327, 1.29009
Dipole moment mu (Debye): 0.1537
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1014.9908
Zero-point vibrational energy (Hartree): 0.178316
Internal energy at 0 K (Hartree): -311.885869
Internal energy at 298.15 K (Hartree): -311.877899
Enthalpy at 298.15 K (Hartree): -311.876955
Free energy at 298.15 K (Hartree): -311.918138
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1950.559643253
Atomization energy at 298.15 K (kcal/mol): -1963.3344714751
Atomization enthalpy at 298.15 K (kcal/mol): -1974.597003007
Atomization free energy at 298.15 K (kcal/mol): -1817.566013302