Molecule SMILES: CC1=CC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 3.00663, 1.49207, 1.18673
Dipole moment mu (Debye): 0.3392
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1128.4835
Zero-point vibrational energy (Hartree): 0.185424
Internal energy at 0 K (Hartree): -349.960943
Internal energy at 298.15 K (Hartree): -349.95321
Enthalpy at 298.15 K (Hartree): -349.952266
Free energy at 298.15 K (Hartree): -349.992677
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -2093.821202971
Atomization energy at 298.15 K (kcal/mol): -2107.6339310791
Atomization enthalpy at 298.15 K (kcal/mol): -2119.488831107
Atomization free energy at 298.15 K (kcal/mol): -1951.3647373001