Molecule SMILES: CCn1ncc(n1)NC
Rotational constants A, B, C (GHz): 4.82927, 0.90719, 0.81288
Dipole moment mu (Debye): 1.1433
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1470.4983
Zero-point vibrational energy (Hartree): 0.160755
Internal energy at 0 K (Hartree): -415.394195
Internal energy at 298.15 K (Hartree): -415.384917
Enthalpy at 298.15 K (Hartree): -415.383973
Free energy at 298.15 K (Hartree): -415.429269
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1770.931426949
Atomization energy at 298.15 K (kcal/mol): -1781.995038128
Atomization enthalpy at 298.15 K (kcal/mol): -1792.663946146
Atomization free energy at 298.15 K (kcal/mol): -1642.709375434