Molecule SMILES: CCC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.06469, 1.37222, 1.23356
Dipole moment mu (Debye): 0.1827
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1156.7607
Zero-point vibrational energy (Hartree): 0.208261
Internal energy at 0 K (Hartree): -351.124005
Internal energy at 298.15 K (Hartree): -351.116083
Enthalpy at 298.15 K (Hartree): -351.115138
Free energy at 298.15 K (Hartree): -351.156161
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -2195.8014556151
Atomization energy at 298.15 K (kcal/mol): -2211.2726900101
Atomization enthalpy at 298.15 K (kcal/mol): -2224.312954539
Atomization free energy at 298.15 K (kcal/mol): -2040.2388369701