Molecule SMILES: CC1=CCCCC1(C)C
Rotational constants A, B, C (GHz): 2.07594, 1.58094, 1.14913
Dipole moment mu (Debye): 0.1471
Isotropic polarizability alpha (Bohr^3): 94.75
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1242.2378
Zero-point vibrational energy (Hartree): 0.229461
Internal energy at 0 K (Hartree): -352.390623
Internal energy at 298.15 K (Hartree): -352.380914
Enthalpy at 298.15 K (Hartree): -352.37997
Free energy at 298.15 K (Hartree): -352.424154
Heat capacity at 298.15 K (cal/mol K): 38.745
Atomization energy at 0 K (kcal/mol): -2362.764030263
Atomization energy at 298.15 K (kcal/mol): -2378.8910115631
Atomization enthalpy at 298.15 K (kcal/mol): -2393.117895611
Atomization free energy at 298.15 K (kcal/mol): -2194.693274721