Molecule SMILES: OC(C#C)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.77649, 1.04596, 0.8381
Dipole moment mu (Debye): 1.8267
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1332.2649
Zero-point vibrational energy (Hartree): 0.097499
Internal energy at 0 K (Hartree): -473.803064
Internal energy at 298.15 K (Hartree): -473.793635
Enthalpy at 298.15 K (Hartree): -473.792691
Free energy at 298.15 K (Hartree): -473.838333
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1437.1468396691
Atomization energy at 298.15 K (kcal/mol): -1443.672933269
Atomization enthalpy at 298.15 K (kcal/mol): -1451.376861262
Atomization free energy at 298.15 K (kcal/mol): -1342.63080658