Molecule SMILES: CCC1C=CCCC1C
Rotational constants A, B, C (GHz): 2.57551, 1.19417, 0.96646
Dipole moment mu (Debye): 0.2268
Isotropic polarizability alpha (Bohr^3): 94.21
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1381.5442
Zero-point vibrational energy (Hartree): 0.230227
Internal energy at 0 K (Hartree): -352.383809
Internal energy at 298.15 K (Hartree): -352.374183
Enthalpy at 298.15 K (Hartree): -352.373238
Free energy at 298.15 K (Hartree): -352.417802
Heat capacity at 298.15 K (cal/mol K): 37.606
Atomization energy at 0 K (kcal/mol): -2358.488183937
Atomization energy at 298.15 K (kcal/mol): -2374.6672484841
Atomization enthalpy at 298.15 K (kcal/mol): -2388.893505023
Atomization free energy at 298.15 K (kcal/mol): -2190.7073375531