Molecule SMILES: C(CC(=NO)CO)C#N
Rotational constants A, B, C (GHz): 3.5183, 0.75357, 0.66919
Dipole moment mu (Debye): 4.3837
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1614.393
Zero-point vibrational energy (Hartree): 0.134399
Internal energy at 0 K (Hartree): -455.111326
Internal energy at 298.15 K (Hartree): -455.101499
Enthalpy at 298.15 K (Hartree): -455.100555
Free energy at 298.15 K (Hartree): -455.147237
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1617.9704606181
Atomization energy at 298.15 K (kcal/mol): -1626.912463868
Atomization enthalpy at 298.15 K (kcal/mol): -1636.395379876
Atomization free energy at 298.15 K (kcal/mol): -1503.7487624021