Molecule SMILES: C1C2CC3CCC=C3C12
Rotational constants A, B, C (GHz): 3.41342, 1.46609, 1.15993
Dipole moment mu (Debye): 0.3854
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1114.7963
Zero-point vibrational energy (Hartree): 0.186223
Internal energy at 0 K (Hartree): -349.96532
Internal energy at 298.15 K (Hartree): -349.958152
Enthalpy at 298.15 K (Hartree): -349.957208
Free energy at 298.15 K (Hartree): -349.996705
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -2096.5678098641
Atomization energy at 298.15 K (kcal/mol): -2110.7350805571
Atomization enthalpy at 298.15 K (kcal/mol): -2122.589980585
Atomization free energy at 298.15 K (kcal/mol): -1953.8923435521