Molecule SMILES: CCNc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 4.63771, 0.83834, 0.73049
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1545.5635
Zero-point vibrational energy (Hartree): 0.148477
Internal energy at 0 K (Hartree): -435.296097
Internal energy at 298.15 K (Hartree): -435.286785
Enthalpy at 298.15 K (Hartree): -435.285841
Free energy at 298.15 K (Hartree): -435.331031
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1721.644987562
Atomization energy at 298.15 K (kcal/mol): -1731.7987106911
Atomization enthalpy at 298.15 K (kcal/mol): -1741.874622704
Atomization free energy at 298.15 K (kcal/mol): -1600.07264892