Molecule SMILES: CC1=CCC2(C)CC12C
Rotational constants A, B, C (GHz): 2.44292, 1.57575, 1.16265
Dipole moment mu (Debye): 0.2691
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1186.4742
Zero-point vibrational energy (Hartree): 0.204964
Internal energy at 0 K (Hartree): -351.175162
Internal energy at 298.15 K (Hartree): -351.165697
Enthalpy at 298.15 K (Hartree): -351.164752
Free energy at 298.15 K (Hartree): -351.208379
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -2227.902933528
Atomization energy at 298.15 K (kcal/mol): -2242.4059215361
Atomization enthalpy at 298.15 K (kcal/mol): -2255.446186065
Atomization free energy at 298.15 K (kcal/mol): -2073.006101932