Molecule SMILES: c1c(con1)C2CCC2
Rotational constants A, B, C (GHz): 4.84552, 0.97341, 0.86861
Dipole moment mu (Debye): 3.4006
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1327.6043
Zero-point vibrational energy (Hartree): 0.149569
Internal energy at 0 K (Hartree): -401.931616
Internal energy at 298.15 K (Hartree): -401.924008
Enthalpy at 298.15 K (Hartree): -401.923064
Free energy at 298.15 K (Hartree): -401.965083
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1790.4808423351
Atomization energy at 298.15 K (kcal/mol): -1801.7050958181
Atomization enthalpy at 298.15 K (kcal/mol): -1811.781007831
Atomization free energy at 298.15 K (kcal/mol): -1668.6041618281