Molecule SMILES: OC(C=O)C(O)C#N
Rotational constants A, B, C (GHz): 4.51721, 1.26659, 1.18193
Dipole moment mu (Debye): 3.4157
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 984.9846
Zero-point vibrational energy (Hartree): 0.093331
Internal energy at 0 K (Hartree): -435.742711
Internal energy at 298.15 K (Hartree): -435.734584
Enthalpy at 298.15 K (Hartree): -435.73364
Free energy at 298.15 K (Hartree): -435.775667
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1303.1228399401
Atomization energy at 298.15 K (kcal/mol): -1309.576770005
Atomization enthalpy at 298.15 K (kcal/mol): -1316.688329502
Atomization free energy at 298.15 K (kcal/mol): -1216.282496939