Molecule SMILES: C1C2CC11C=CC3C2C13
Rotational constants A, B, C (GHz): 2.68746, 1.92105, 1.39371
Dipole moment mu (Debye): 0.6806
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 974.7074
Zero-point vibrational energy (Hartree): 0.162039
Internal energy at 0 K (Hartree): -348.721848
Internal energy at 298.15 K (Hartree): -348.714906
Enthalpy at 298.15 K (Hartree): -348.713962
Free energy at 298.15 K (Hartree): -348.752603
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1944.1295585301
Atomization energy at 298.15 K (kcal/mol): -1956.6615407691
Atomization enthalpy at 298.15 K (kcal/mol): -1967.330448787
Atomization free energy at 298.15 K (kcal/mol): -1814.4297233201