Molecule SMILES: CC(C)C1(C)CC=CC1
Rotational constants A, B, C (GHz): 2.68747, 1.22119, 1.08591
Dipole moment mu (Debye): 0.1423
Isotropic polarizability alpha (Bohr^3): 92.62
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1294.2057
Zero-point vibrational energy (Hartree): 0.228623
Internal energy at 0 K (Hartree): -352.379363
Internal energy at 298.15 K (Hartree): -352.369498
Enthalpy at 298.15 K (Hartree): -352.368554
Free energy at 298.15 K (Hartree): -352.413273
Heat capacity at 298.15 K (cal/mol K): 38.952
Atomization energy at 0 K (kcal/mol): -2355.6982789231
Atomization energy at 298.15 K (kcal/mol): -2371.7273688191
Atomization enthalpy at 298.15 K (kcal/mol): -2385.954252867
Atomization free energy at 298.15 K (kcal/mol): -2187.8653492921