Molecule SMILES: CCC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.61683, 1.43803, 1.41394
Dipole moment mu (Debye): 0.3551
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1118.1723
Zero-point vibrational energy (Hartree): 0.207418
Internal energy at 0 K (Hartree): -351.126806
Internal energy at 298.15 K (Hartree): -351.118579
Enthalpy at 298.15 K (Hartree): -351.117635
Free energy at 298.15 K (Hartree): -351.159369
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -2197.559108324
Atomization energy at 298.15 K (kcal/mol): -2212.8389524741
Atomization enthalpy at 298.15 K (kcal/mol): -2225.879844512
Atomization free energy at 298.15 K (kcal/mol): -2042.2518858421