Molecule SMILES: C1C2CC3(CCCC3)C12
Rotational constants A, B, C (GHz): 3.5865, 1.24534, 1.15383
Dipole moment mu (Debye): 0.2146
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1188.2085
Zero-point vibrational energy (Hartree): 0.208474
Internal energy at 0 K (Hartree): -351.143804
Internal energy at 298.15 K (Hartree): -351.135709
Enthalpy at 298.15 K (Hartree): -351.134765
Free energy at 298.15 K (Hartree): -351.176907
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -2208.225506306
Atomization energy at 298.15 K (kcal/mol): -2223.5881816441
Atomization enthalpy at 298.15 K (kcal/mol): -2236.629073682
Atomization free energy at 298.15 K (kcal/mol): -2053.2571386841