Molecule SMILES: C(C=O)N=COCC#N
Rotational constants A, B, C (GHz): 3.5833, 0.62647, 0.55378
Dipole moment mu (Debye): 4.7572
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1872.3826
Zero-point vibrational energy (Hartree): 0.109253
Internal energy at 0 K (Hartree): -453.942466
Internal energy at 298.15 K (Hartree): -453.932815
Enthalpy at 298.15 K (Hartree): -453.931871
Free energy at 298.15 K (Hartree): -453.979576
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1512.3519107921
Atomization energy at 298.15 K (kcal/mol): -1519.627250138
Atomization enthalpy at 298.15 K (kcal/mol): -1527.924174136
Atomization free energy at 298.15 K (kcal/mol): -1412.253557639