Molecule SMILES: CC1=CC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.94925, 1.39844, 1.09731
Dipole moment mu (Debye): 0.2385
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1190.3611
Zero-point vibrational energy (Hartree): 0.183283
Internal energy at 0 K (Hartree): -349.948665
Internal energy at 298.15 K (Hartree): -349.940468
Enthalpy at 298.15 K (Hartree): -349.939524
Free energy at 298.15 K (Hartree): -349.98097
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -2086.116647469
Atomization energy at 298.15 K (kcal/mol): -2099.6382114011
Atomization enthalpy at 298.15 K (kcal/mol): -2111.493111429
Atomization free energy at 298.15 K (kcal/mol): -1944.0184894371