Molecule SMILES: CCC1=CC2CC2CC1
Rotational constants A, B, C (GHz): 3.40758, 1.09641, 0.9512
Dipole moment mu (Debye): 0.272
Isotropic polarizability alpha (Bohr^3): 92.33
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1357.4812
Zero-point vibrational energy (Hartree): 0.207898
Internal energy at 0 K (Hartree): -351.170383
Internal energy at 298.15 K (Hartree): -351.161653
Enthalpy at 298.15 K (Hartree): -351.160708
Free energy at 298.15 K (Hartree): -351.203713
Heat capacity at 298.15 K (cal/mol K): 34.538
Atomization energy at 0 K (kcal/mol): -2224.9040680171
Atomization energy at 298.15 K (kcal/mol): -2239.8682751401
Atomization enthalpy at 298.15 K (kcal/mol): -2252.908539669
Atomization free energy at 298.15 K (kcal/mol): -2070.0781449381