Molecule SMILES: CCNc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 4.97262, 0.80295, 0.72471
Dipole moment mu (Debye): 2.1289
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1565.6974
Zero-point vibrational energy (Hartree): 0.148918
Internal energy at 0 K (Hartree): -435.300979
Internal energy at 298.15 K (Hartree): -435.291943
Enthalpy at 298.15 K (Hartree): -435.290999
Free energy at 298.15 K (Hartree): -435.335663
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1724.7084865
Atomization energy at 298.15 K (kcal/mol): -1735.0354021131
Atomization enthalpy at 298.15 K (kcal/mol): -1745.111314126
Atomization free energy at 298.15 K (kcal/mol): -1602.979270608