Molecule SMILES: C(CN=C(C#N)N)C=O
Rotational constants A, B, C (GHz): 5.26422, 0.64385, 0.608
Dipole moment mu (Debye): 2.768
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1733.1427
Zero-point vibrational energy (Hartree): 0.122175
Internal energy at 0 K (Hartree): -434.080586
Internal energy at 298.15 K (Hartree): -434.070715
Enthalpy at 298.15 K (Hartree): -434.069771
Free energy at 298.15 K (Hartree): -434.117019
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1586.752515377
Atomization energy at 298.15 K (kcal/mol): -1594.778355487
Atomization enthalpy at 298.15 K (kcal/mol): -1603.66827549
Atomization free energy at 298.15 K (kcal/mol): -1479.491774498