Molecule SMILES: CC12CCC1CC21CC1
Rotational constants A, B, C (GHz): 2.47066, 1.54904, 1.33953
Dipole moment mu (Debye): 0.1738
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1118.9923
Zero-point vibrational energy (Hartree): 0.20601
Internal energy at 0 K (Hartree): -351.123426
Internal energy at 298.15 K (Hartree): -351.114735
Enthalpy at 298.15 K (Hartree): -351.113791
Free energy at 298.15 K (Hartree): -351.15673
Heat capacity at 298.15 K (cal/mol K): 34.852
Atomization energy at 0 K (kcal/mol): -2195.438127904
Atomization energy at 298.15 K (kcal/mol): -2210.4268078781
Atomization enthalpy at 298.15 K (kcal/mol): -2223.467699916
Atomization free energy at 298.15 K (kcal/mol): -2040.595889591