Molecule SMILES: CC1=CCC=CCCC1
Rotational constants A, B, C (GHz): 2.24727, 1.53368, 1.06817
Dipole moment mu (Debye): 0.2943
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1236.3923
Zero-point vibrational energy (Hartree): 0.207424
Internal energy at 0 K (Hartree): -351.169878
Internal energy at 298.15 K (Hartree): -351.160888
Enthalpy at 298.15 K (Hartree): -351.159944
Free energy at 298.15 K (Hartree): -351.203378
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -2224.587175972
Atomization energy at 298.15 K (kcal/mol): -2239.3882307551
Atomization enthalpy at 298.15 K (kcal/mol): -2252.429122793
Atomization free energy at 298.15 K (kcal/mol): -2069.867929423