Molecule SMILES: CC1=CC2CC1C2
Rotational constants A, B, C (GHz): 5.26211, 2.42382, 2.25128
Dipole moment mu (Debye): 0.2766
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 683.3655
Zero-point vibrational energy (Hartree): 0.150181
Internal energy at 0 K (Hartree): -272.55735
Internal energy at 298.15 K (Hartree): -272.551311
Enthalpy at 298.15 K (Hartree): -272.550367
Free energy at 298.15 K (Hartree): -272.586818
Heat capacity at 298.15 K (cal/mol K): 24.313
Atomization energy at 0 K (kcal/mol): -1648.601684944
Atomization energy at 298.15 K (kcal/mol): -1659.921947304
Atomization enthalpy at 298.15 K (kcal/mol): -1669.40611833
Atomization free energy at 298.15 K (kcal/mol): -1536.348482461