Molecule SMILES: CC12C3C4C1CC4C23C
Rotational constants A, B, C (GHz): 2.41067, 1.95959, 1.58148
Dipole moment mu (Debye): 0.2318
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 985.1867
Zero-point vibrational energy (Hartree): 0.182904
Internal energy at 0 K (Hartree): -349.895262
Internal energy at 298.15 K (Hartree): -349.887423
Enthalpy at 298.15 K (Hartree): -349.886479
Free energy at 298.15 K (Hartree): -349.926908
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -2052.605784342
Atomization energy at 298.15 K (kcal/mol): -2066.3519964961
Atomization enthalpy at 298.15 K (kcal/mol): -2078.206896524
Atomization free energy at 298.15 K (kcal/mol): -1910.0940978791