Molecule SMILES: CCNc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.22721, 1.05019, 0.83074
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1389.4597
Zero-point vibrational energy (Hartree): 0.149004
Internal energy at 0 K (Hartree): -435.294538
Internal energy at 298.15 K (Hartree): -435.285582
Enthalpy at 298.15 K (Hartree): -435.284637
Free energy at 298.15 K (Hartree): -435.328899
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1720.666701031
Atomization energy at 298.15 K (kcal/mol): -1731.043817364
Atomization enthalpy at 298.15 K (kcal/mol): -1741.119101868
Atomization free energy at 298.15 K (kcal/mol): -1598.734799732