Molecule SMILES: CC12CC3CC=CC1C23
Rotational constants A, B, C (GHz): 3.21649, 1.56823, 1.306
Dipole moment mu (Debye): 0.4443
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1059.885
Zero-point vibrational energy (Hartree): 0.185055
Internal energy at 0 K (Hartree): -349.950525
Internal energy at 298.15 K (Hartree): -349.943016
Enthalpy at 298.15 K (Hartree): -349.942071
Free energy at 298.15 K (Hartree): -349.981843
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -2087.2838142091
Atomization energy at 298.15 K (kcal/mol): -2101.2371043331
Atomization enthalpy at 298.15 K (kcal/mol): -2113.091376852
Atomization free energy at 298.15 K (kcal/mol): -1944.5663047941