Molecule SMILES: CCC1(C)CCC2CC12
Rotational constants A, B, C (GHz): 2.67865, 1.2471, 1.17088
Dipole moment mu (Debye): 0.1341
Isotropic polarizability alpha (Bohr^3): 91.26
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1257.5342
Zero-point vibrational energy (Hartree): 0.230236
Internal energy at 0 K (Hartree): -352.369329
Internal energy at 298.15 K (Hartree): -352.360068
Enthalpy at 298.15 K (Hartree): -352.359123
Free energy at 298.15 K (Hartree): -352.402612
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -2349.401853617
Atomization energy at 298.15 K (kcal/mol): -2365.8099589491
Atomization enthalpy at 298.15 K (kcal/mol): -2380.036215488
Atomization free energy at 298.15 K (kcal/mol): -2181.175475843