Molecule SMILES: CC1=CCC2C3CC2C13
Rotational constants A, B, C (GHz): 2.95202, 1.63059, 1.21479
Dipole moment mu (Debye): 0.0161
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1093.7564
Zero-point vibrational energy (Hartree): 0.185214
Internal energy at 0 K (Hartree): -349.930583
Internal energy at 298.15 K (Hartree): -349.923266
Enthalpy at 298.15 K (Hartree): -349.922321
Free energy at 298.15 K (Hartree): -349.961915
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -2074.7700297311
Atomization energy at 298.15 K (kcal/mol): -2088.8438015831
Atomization enthalpy at 298.15 K (kcal/mol): -2100.698074102
Atomization free energy at 298.15 K (kcal/mol): -1932.061305442