Molecule SMILES: CCNC1=NCCC1=O
Rotational constants A, B, C (GHz): 3.24572, 1.01683, 0.79558
Dipole moment mu (Debye): 0.6461
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1459.9603
Zero-point vibrational energy (Hartree): 0.159632
Internal energy at 0 K (Hartree): -419.253998
Internal energy at 298.15 K (Hartree): -419.244665
Enthalpy at 298.15 K (Hartree): -419.24372
Free energy at 298.15 K (Hartree): -419.289476
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1843.831657515
Atomization energy at 298.15 K (kcal/mol): -1854.861383208
Atomization enthalpy at 298.15 K (kcal/mol): -1865.529663717
Atomization free energy at 298.15 K (kcal/mol): -1716.223309802