Molecule SMILES: CCc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.85545, 1.81699, 1.59359
Dipole moment mu (Debye): 2.2314
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 794.2946
Zero-point vibrational energy (Hartree): 0.127511
Internal energy at 0 K (Hartree): -304.725676
Internal energy at 298.15 K (Hartree): -304.719005
Enthalpy at 298.15 K (Hartree): -304.718061
Free energy at 298.15 K (Hartree): -304.756886
Heat capacity at 298.15 K (cal/mol K): 24.109
Atomization energy at 0 K (kcal/mol): -1457.0194221901
Atomization energy at 298.15 K (kcal/mol): -1466.164738356
Atomization enthalpy at 298.15 K (kcal/mol): -1474.462917372
Atomization free energy at 298.15 K (kcal/mol): -1358.6140883191