Molecule SMILES: CCc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.0695, 1.97016, 1.68741
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 58.28
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 746.512
Zero-point vibrational energy (Hartree): 0.116034
Internal energy at 0 K (Hartree): -320.792773
Internal energy at 298.15 K (Hartree): -320.786328
Enthalpy at 298.15 K (Hartree): -320.785384
Free energy at 298.15 K (Hartree): -320.823648
Heat capacity at 298.15 K (cal/mol K): 22.89
Atomization energy at 0 K (kcal/mol): -1350.519222219
Atomization energy at 298.15 K (kcal/mol): -1358.917175166
Atomization enthalpy at 298.15 K (kcal/mol): -1366.622358177
Atomization free energy at 298.15 K (kcal/mol): -1258.2810468