Molecule SMILES: C(CN=CNC=O)CO
Rotational constants A, B, C (GHz): 3.34924, 0.57589, 0.49647
Dipole moment mu (Debye): 2.5488
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 2116.149
Zero-point vibrational energy (Hartree): 0.158195
Internal energy at 0 K (Hartree): -456.363538
Internal energy at 298.15 K (Hartree): -456.353286
Enthalpy at 298.15 K (Hartree): -456.352342
Free energy at 298.15 K (Hartree): -456.400096
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1775.8931406121
Atomization energy at 298.15 K (kcal/mol): -1786.345558025
Atomization enthalpy at 298.15 K (kcal/mol): -1797.014466043
Atomization free energy at 298.15 K (kcal/mol): -1648.706478947