Molecule SMILES: CC(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.98458, 1.53069, 1.05121
Dipole moment mu (Debye): 2.8037
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1066.6426
Zero-point vibrational energy (Hartree): 0.116318
Internal energy at 0 K (Hartree): -399.826706
Internal energy at 298.15 K (Hartree): -399.817823
Enthalpy at 298.15 K (Hartree): -399.816879
Free energy at 298.15 K (Hartree): -399.861119
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1492.163691244
Atomization energy at 298.15 K (kcal/mol): -1499.920957502
Atomization enthalpy at 298.15 K (kcal/mol): -1508.218509009
Atomization free energy at 298.15 K (kcal/mol): -1393.122690756