Molecule SMILES: C1C=CCc2c1non2
Rotational constants A, B, C (GHz): 3.56235, 1.61482, 1.12634
Dipole moment mu (Debye): 4.1053
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1007.5875
Zero-point vibrational energy (Hartree): 0.115206
Internal energy at 0 K (Hartree): -416.791762
Internal energy at 298.15 K (Hartree): -416.785221
Enthalpy at 298.15 K (Hartree): -416.784276
Free energy at 298.15 K (Hartree): -416.822999
Heat capacity at 298.15 K (cal/mol K): 25.477
Atomization energy at 0 K (kcal/mol): -1554.459647219
Atomization energy at 298.15 K (kcal/mol): -1563.687167064
Atomization enthalpy at 298.15 K (kcal/mol): -1571.983463553
Atomization free energy at 298.15 K (kcal/mol): -1450.931957381