Molecule SMILES: c1c(onn1)CC2CC2
Rotational constants A, B, C (GHz): 4.99057, 0.93632, 0.84245
Dipole moment mu (Debye): 4.0986
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1350.5874
Zero-point vibrational energy (Hartree): 0.136226
Internal energy at 0 K (Hartree): -417.976279
Internal energy at 298.15 K (Hartree): -417.968329
Enthalpy at 298.15 K (Hartree): -417.967385
Free energy at 298.15 K (Hartree): -418.010185
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1669.903105458
Atomization energy at 298.15 K (kcal/mol): -1680.02357061
Atomization enthalpy at 298.15 K (kcal/mol): -1689.506486618
Atomization free energy at 298.15 K (kcal/mol): -1554.6792753691