Molecule SMILES: CCNCC(=O)OC=N
Rotational constants A, B, C (GHz): 5.41834, 0.63346, 0.6095
Dipole moment mu (Debye): 1.1684
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1862.5185
Zero-point vibrational energy (Hartree): 0.157549
Internal energy at 0 K (Hartree): -456.367748
Internal energy at 298.15 K (Hartree): -456.35744
Enthalpy at 298.15 K (Hartree): -456.356496
Free energy at 298.15 K (Hartree): -456.404665
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1778.5349535021
Atomization energy at 298.15 K (kcal/mol): -1788.952230411
Atomization enthalpy at 298.15 K (kcal/mol): -1799.621138429
Atomization free energy at 298.15 K (kcal/mol): -1651.573567568