Molecule SMILES: CC(C)(C)C1CC=CC1
Rotational constants A, B, C (GHz): 2.78985, 1.16358, 1.02529
Dipole moment mu (Debye): 0.1415
Isotropic polarizability alpha (Bohr^3): 92.83
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1332.3381
Zero-point vibrational energy (Hartree): 0.228684
Internal energy at 0 K (Hartree): -352.379323
Internal energy at 298.15 K (Hartree): -352.369456
Enthalpy at 298.15 K (Hartree): -352.368512
Free energy at 298.15 K (Hartree): -352.413399
Heat capacity at 298.15 K (cal/mol K): 38.875
Atomization energy at 0 K (kcal/mol): -2355.673178563
Atomization energy at 298.15 K (kcal/mol): -2371.7010134411
Atomization enthalpy at 298.15 K (kcal/mol): -2385.927897489
Atomization free energy at 298.15 K (kcal/mol): -2187.9444154261