Molecule SMILES: CC(C)CC1CC=CC1
Rotational constants A, B, C (GHz): 3.63522, 0.79543, 0.76891
Dipole moment mu (Debye): 0.127
Isotropic polarizability alpha (Bohr^3): 93.95
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1658.0413
Zero-point vibrational energy (Hartree): 0.229081
Internal energy at 0 K (Hartree): -352.381013
Internal energy at 298.15 K (Hartree): -352.37101
Enthalpy at 298.15 K (Hartree): -352.370066
Free energy at 298.15 K (Hartree): -352.416458
Heat capacity at 298.15 K (cal/mol K): 37.906
Atomization energy at 0 K (kcal/mol): -2356.733668773
Atomization energy at 298.15 K (kcal/mol): -2372.6761624271
Atomization enthalpy at 298.15 K (kcal/mol): -2386.903046475
Atomization free energy at 298.15 K (kcal/mol): -2189.863965457