Molecule SMILES: CCC1C(C)C=CC1C
Rotational constants A, B, C (GHz): 2.09071, 1.38605, 1.06493
Dipole moment mu (Debye): 0.1241
Isotropic polarizability alpha (Bohr^3): 93.41
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1314.3333
Zero-point vibrational energy (Hartree): 0.229217
Internal energy at 0 K (Hartree): -352.37811
Internal energy at 298.15 K (Hartree): -352.368127
Enthalpy at 298.15 K (Hartree): -352.367182
Free energy at 298.15 K (Hartree): -352.412284
Heat capacity at 298.15 K (cal/mol K): 38.665
Atomization energy at 0 K (kcal/mol): -2354.912010146
Atomization energy at 298.15 K (kcal/mol): -2370.8670539801
Atomization enthalpy at 298.15 K (kcal/mol): -2385.093310519
Atomization free energy at 298.15 K (kcal/mol): -2187.2447428911