Molecule SMILES: CCC(C)C1CC=CC1
Rotational constants A, B, C (GHz): 3.27749, 0.93804, 0.76914
Dipole moment mu (Debye): 0.1222
Isotropic polarizability alpha (Bohr^3): 93.8
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1578.2602
Zero-point vibrational energy (Hartree): 0.229326
Internal energy at 0 K (Hartree): -352.379422
Internal energy at 298.15 K (Hartree): -352.36947
Enthalpy at 298.15 K (Hartree): -352.368526
Free energy at 298.15 K (Hartree): -352.414393
Heat capacity at 298.15 K (cal/mol K): 37.924
Atomization energy at 0 K (kcal/mol): -2355.735301954
Atomization energy at 298.15 K (kcal/mol): -2371.7097985671
Atomization enthalpy at 298.15 K (kcal/mol): -2385.936682615
Atomization free energy at 298.15 K (kcal/mol): -2188.5681593721