Molecule SMILES: CCN(CC)C(=N)C=O
Rotational constants A, B, C (GHz): 2.43643, 1.06684, 0.86748
Dipole moment mu (Debye): 3.6419
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1428.0137
Zero-point vibrational energy (Hartree): 0.180955
Internal energy at 0 K (Hartree): -420.413621
Internal energy at 298.15 K (Hartree): -420.403136
Enthalpy at 298.15 K (Hartree): -420.402192
Free energy at 298.15 K (Hartree): -420.44983
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -1943.653906708
Atomization energy at 298.15 K (kcal/mol): -1955.7378475211
Atomization enthalpy at 298.15 K (kcal/mol): -1967.592747549
Atomization free energy at 298.15 K (kcal/mol): -1803.1333063021