Molecule SMILES: Cc1[nH]c2c(n1)con2
Rotational constants A, B, C (GHz): 5.37162, 1.29438, 1.04987
Dipole moment mu (Debye): 3.5667
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1068.437
Zero-point vibrational energy (Hartree): 0.10308
Internal energy at 0 K (Hartree): -432.874404
Internal energy at 298.15 K (Hartree): -432.867458
Enthalpy at 298.15 K (Hartree): -432.866514
Free energy at 298.15 K (Hartree): -432.905781
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1457.7140746531
Atomization energy at 298.15 K (kcal/mol): -1465.7982731
Atomization enthalpy at 298.15 K (kcal/mol): -1473.502201093
Atomization free energy at 298.15 K (kcal/mol): -1360.651610042