Molecule SMILES: CC1=CC2C3CCC2C13
Rotational constants A, B, C (GHz): 3.94507, 1.31362, 1.26181
Dipole moment mu (Debye): 0.2736
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1111.8661
Zero-point vibrational energy (Hartree): 0.185344
Internal energy at 0 K (Hartree): -349.947366
Internal energy at 298.15 K (Hartree): -349.940067
Enthalpy at 298.15 K (Hartree): -349.939122
Free energy at 298.15 K (Hartree): -349.978662
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -2085.301513278
Atomization energy at 298.15 K (kcal/mol): -2099.3865802921
Atomization enthalpy at 298.15 K (kcal/mol): -2111.240852811
Atomization free energy at 298.15 K (kcal/mol): -1942.570198665