Molecule SMILES: CCC1C(C)C11CCC1
Rotational constants A, B, C (GHz): 2.71495, 1.04592, 0.93533
Dipole moment mu (Debye): 0.0539
Isotropic polarizability alpha (Bohr^3): 93.79
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1452.1763
Zero-point vibrational energy (Hartree): 0.228228
Internal energy at 0 K (Hartree): -352.341675
Internal energy at 298.15 K (Hartree): -352.331382
Enthalpy at 298.15 K (Hartree): -352.330437
Free energy at 298.15 K (Hartree): -352.377115
Heat capacity at 298.15 K (cal/mol K): 38.541
Atomization energy at 0 K (kcal/mol): -2332.0487197311
Atomization energy at 298.15 K (kcal/mol): -2347.8092357751
Atomization enthalpy at 298.15 K (kcal/mol): -2362.035492314
Atomization free energy at 298.15 K (kcal/mol): -2165.1758788701