Molecule SMILES: CCc1c(onn1)C
Rotational constants A, B, C (GHz): 3.17033, 1.80275, 1.24497
Dipole moment mu (Debye): 4.0794
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 983.4961
Zero-point vibrational energy (Hartree): 0.129455
Internal energy at 0 K (Hartree): -379.920389
Internal energy at 298.15 K (Hartree): -379.912281
Enthalpy at 298.15 K (Hartree): -379.911336
Free energy at 298.15 K (Hartree): -379.953622
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1538.6796783961
Atomization energy at 298.15 K (kcal/mol): -1547.8118168731
Atomization enthalpy at 298.15 K (kcal/mol): -1556.701736876
Atomization free energy at 298.15 K (kcal/mol): -1432.1606531551