Molecule SMILES: CC12C3CC=C1C=CC23
Rotational constants A, B, C (GHz): 2.23239, 2.16182, 1.65623
Dipole moment mu (Debye): 0.5108
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 937.4703
Zero-point vibrational energy (Hartree): 0.160417
Internal energy at 0 K (Hartree): -348.697649
Internal energy at 298.15 K (Hartree): -348.690343
Enthalpy at 298.15 K (Hartree): -348.689399
Free energy at 298.15 K (Hartree): -348.728764
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1928.9444682391
Atomization energy at 298.15 K (kcal/mol): -1941.2480372021
Atomization enthalpy at 298.15 K (kcal/mol): -1951.91694522
Atomization free energy at 298.15 K (kcal/mol): -1799.4705362691