Molecule SMILES: C1CC11C2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.7895, 1.8679, 1.63684
Dipole moment mu (Debye): 0.0446
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 925.1338
Zero-point vibrational energy (Hartree): 0.161162
Internal energy at 0 K (Hartree): -348.722729
Internal energy at 298.15 K (Hartree): -348.715953
Enthalpy at 298.15 K (Hartree): -348.715008
Free energy at 298.15 K (Hartree): -348.753264
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1944.6823939591
Atomization energy at 298.15 K (kcal/mol): -1957.3185426921
Atomization enthalpy at 298.15 K (kcal/mol): -1967.986823201
Atomization free energy at 298.15 K (kcal/mol): -1814.8445067691