Molecule SMILES: Cc1c[nH]c(c1N)C
Rotational constants A, B, C (GHz): 3.25692, 1.91449, 1.23141
Dipole moment mu (Debye): 1.2159
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 996.9258
Zero-point vibrational energy (Hartree): 0.154062
Internal energy at 0 K (Hartree): -344.027033
Internal energy at 298.15 K (Hartree): -344.017998
Enthalpy at 298.15 K (Hartree): -344.017054
Free energy at 298.15 K (Hartree): -344.060503
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1741.932981041
Atomization energy at 298.15 K (kcal/mol): -1752.261151672
Atomization enthalpy at 298.15 K (kcal/mol): -1762.337691194
Atomization free energy at 298.15 K (kcal/mol): -1622.447737333