Molecule SMILES: CC12C3C1C1=CC3CC21
Rotational constants A, B, C (GHz): 3.02495, 2.02899, 1.88358
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 856.3923
Zero-point vibrational energy (Hartree): 0.159954
Internal energy at 0 K (Hartree): -348.639983
Internal energy at 298.15 K (Hartree): -348.633045
Enthalpy at 298.15 K (Hartree): -348.632101
Free energy at 298.15 K (Hartree): -348.670583
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1892.758534245
Atomization energy at 298.15 K (kcal/mol): -1905.2930265201
Atomization enthalpy at 298.15 K (kcal/mol): -1915.961934538
Atomization free energy at 298.15 K (kcal/mol): -1762.9614351401