Molecule SMILES: CCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.38415, 1.42112, 1.34727
Dipole moment mu (Debye): 0.0648
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3788
Electronic spatial extent r2 (Bohr^2): 1047.3853
Zero-point vibrational energy (Hartree): 0.203167
Internal energy at 0 K (Hartree): -313.068769
Internal energy at 298.15 K (Hartree): -313.061285
Enthalpy at 298.15 K (Hartree): -313.06034
Free energy at 298.15 K (Hartree): -313.100336
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -2064.988419439
Atomization energy at 298.15 K (kcal/mol): -2079.8453225231
Atomization enthalpy at 298.15 K (kcal/mol): -2092.293218556
Atomization free energy at 298.15 K (kcal/mol): -1918.1833163981