Molecule SMILES: CCNc1nc([nH]n1)O
Rotational constants A, B, C (GHz): 6.42944, 0.79784, 0.71784
Dipole moment mu (Debye): 1.0818
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1544.5698
Zero-point vibrational energy (Hartree): 0.137567
Internal energy at 0 K (Hartree): -451.358862
Internal energy at 298.15 K (Hartree): -451.349983
Enthalpy at 298.15 K (Hartree): -451.349039
Free energy at 298.15 K (Hartree): -451.392882
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1612.426418603
Atomization energy at 298.15 K (kcal/mol): -1621.962672876
Atomization enthalpy at 298.15 K (kcal/mol): -1631.445588884
Atomization free energy at 298.15 K (kcal/mol): -1496.657910702