Molecule SMILES: N=C(CC#N)OC=O
Rotational constants A, B, C (GHz): 8.48519, 0.92171, 0.84807
Dipole moment mu (Debye): 2.4335
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.31
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1222.3285
Zero-point vibrational energy (Hartree): 0.081982
Internal energy at 0 K (Hartree): -414.689577
Internal energy at 298.15 K (Hartree): -414.681582
Enthalpy at 298.15 K (Hartree): -414.680638
Free energy at 298.15 K (Hartree): -414.723105
Heat capacity at 298.15 K (cal/mol K): 26.507
Atomization energy at 0 K (kcal/mol): -1257.852458153
Atomization energy at 298.15 K (kcal/mol): -1263.500666662
Atomization enthalpy at 298.15 K (kcal/mol): -1270.019230154
Atomization free energy at 298.15 K (kcal/mol): -1178.004447939