Molecule SMILES: CCC1=CC(C)CC1C
Rotational constants A, B, C (GHz): 2.54725, 1.0979, 0.85599
Dipole moment mu (Debye): 0.3
Isotropic polarizability alpha (Bohr^3): 96.18
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1504.0975
Zero-point vibrational energy (Hartree): 0.228629
Internal energy at 0 K (Hartree): -352.389461
Internal energy at 298.15 K (Hartree): -352.379155
Enthalpy at 298.15 K (Hartree): -352.378211
Free energy at 298.15 K (Hartree): -352.424609
Heat capacity at 298.15 K (cal/mol K): 38.985
Atomization energy at 0 K (kcal/mol): -2362.034864805
Atomization energy at 298.15 K (kcal/mol): -2377.7872232321
Atomization enthalpy at 298.15 K (kcal/mol): -2392.01410728
Atomization free energy at 298.15 K (kcal/mol): -2194.978791316