Molecule SMILES: C(C(CO)(C=O)C#N)O
Rotational constants A, B, C (GHz): 2.02646, 1.37235, 1.14994
Dipole moment mu (Debye): 3.1967
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1138.9366
Zero-point vibrational energy (Hartree): 0.121857
Internal energy at 0 K (Hartree): -475.025464
Internal energy at 298.15 K (Hartree): -475.015733
Enthalpy at 298.15 K (Hartree): -475.014789
Free energy at 298.15 K (Hartree): -475.060282
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1576.3622213551
Atomization energy at 298.15 K (kcal/mol): -1584.4759127251
Atomization enthalpy at 298.15 K (kcal/mol): -1593.3658327281
Atomization free energy at 298.15 K (kcal/mol): -1468.192219935