Molecule SMILES: C1C2CCC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.11701, 1.35861, 1.21834
Dipole moment mu (Debye): 0.1338
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1154.1101
Zero-point vibrational energy (Hartree): 0.208688
Internal energy at 0 K (Hartree): -351.150463
Internal energy at 298.15 K (Hartree): -351.142603
Enthalpy at 298.15 K (Hartree): -351.141659
Free energy at 298.15 K (Hartree): -351.182575
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -2212.404088737
Atomization energy at 298.15 K (kcal/mol): -2227.9142286901
Atomization enthalpy at 298.15 K (kcal/mol): -2240.955120728
Atomization free energy at 298.15 K (kcal/mol): -2056.813859696