Molecule SMILES: CCC1=CCC(C)C1C
Rotational constants A, B, C (GHz): 2.66291, 1.09418, 0.93593
Dipole moment mu (Debye): 0.2195
Isotropic polarizability alpha (Bohr^3): 94.96
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1440.9192
Zero-point vibrational energy (Hartree): 0.228956
Internal energy at 0 K (Hartree): -352.386751
Internal energy at 298.15 K (Hartree): -352.376553
Enthalpy at 298.15 K (Hartree): -352.375609
Free energy at 298.15 K (Hartree): -352.421706
Heat capacity at 298.15 K (cal/mol K): 38.852
Atomization energy at 0 K (kcal/mol): -2360.334315415
Atomization energy at 298.15 K (kcal/mol): -2376.1544448141
Atomization enthalpy at 298.15 K (kcal/mol): -2390.381328862
Atomization free energy at 298.15 K (kcal/mol): -2193.157132689