Molecule SMILES: CC1C2=CCC3C2C13C
Rotational constants A, B, C (GHz): 2.28707, 1.96239, 1.3497
Dipole moment mu (Debye): 1.0846
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1048.213
Zero-point vibrational energy (Hartree): 0.182096
Internal energy at 0 K (Hartree): -349.864989
Internal energy at 298.15 K (Hartree): -349.856754
Enthalpy at 298.15 K (Hartree): -349.85581
Free energy at 298.15 K (Hartree): -349.89704
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -2033.609204385
Atomization energy at 298.15 K (kcal/mol): -2047.1069229751
Atomization enthalpy at 298.15 K (kcal/mol): -2058.961823003
Atomization free energy at 298.15 K (kcal/mol): -1891.3516590671