Molecule SMILES: CCC1=CC(CC1)(C)C
Rotational constants A, B, C (GHz): 3.12122, 0.93552, 0.906
Dipole moment mu (Debye): 0.3013
Isotropic polarizability alpha (Bohr^3): 96.06
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1515.999
Zero-point vibrational energy (Hartree): 0.228141
Internal energy at 0 K (Hartree): -352.389883
Internal energy at 298.15 K (Hartree): -352.379507
Enthalpy at 298.15 K (Hartree): -352.378562
Free energy at 298.15 K (Hartree): -352.425112
Heat capacity at 298.15 K (cal/mol K): 39.453
Atomization energy at 0 K (kcal/mol): -2362.299673603
Atomization energy at 298.15 K (kcal/mol): -2378.0081064001
Atomization enthalpy at 298.15 K (kcal/mol): -2392.234362939
Atomization free energy at 298.15 K (kcal/mol): -2195.2944283431