Molecule SMILES: CC(=O)OC(CO)C#N
Rotational constants A, B, C (GHz): 2.31006, 1.09119, 0.91436
Dipole moment mu (Debye): 4.337
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1325.5179
Zero-point vibrational energy (Hartree): 0.12129
Internal energy at 0 K (Hartree): -475.060631
Internal energy at 298.15 K (Hartree): -475.050617
Enthalpy at 298.15 K (Hartree): -475.049673
Free energy at 298.15 K (Hartree): -475.097848
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1598.4298303581
Atomization energy at 298.15 K (kcal/mol): -1606.365936681
Atomization enthalpy at 298.15 K (kcal/mol): -1615.255856684
Atomization free energy at 298.15 K (kcal/mol): -1491.765223029