Molecule SMILES: CC1=CC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.64154, 1.65675, 1.44313
Dipole moment mu (Debye): 0.4201
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1037.9604
Zero-point vibrational energy (Hartree): 0.185548
Internal energy at 0 K (Hartree): -349.981276
Internal energy at 298.15 K (Hartree): -349.973713
Enthalpy at 298.15 K (Hartree): -349.972769
Free energy at 298.15 K (Hartree): -350.01277
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -2106.580343468
Atomization energy at 298.15 K (kcal/mol): -2120.4997481061
Atomization enthalpy at 298.15 K (kcal/mol): -2132.354648134
Atomization free energy at 298.15 K (kcal/mol): -1963.973275637