Molecule SMILES: CCNc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.26336, 1.02712, 0.81886
Dipole moment mu (Debye): 2.3281
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1401.7931
Zero-point vibrational energy (Hartree): 0.14922
Internal energy at 0 K (Hartree): -435.274219
Internal energy at 298.15 K (Hartree): -435.26529
Enthalpy at 298.15 K (Hartree): -435.264346
Free energy at 298.15 K (Hartree): -435.308677
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1707.9163456601
Atomization energy at 298.15 K (kcal/mol): -1718.310404736
Atomization enthalpy at 298.15 K (kcal/mol): -1728.386316749
Atomization free energy at 298.15 K (kcal/mol): -1586.045312734