Molecule SMILES: CC(O)C(=O)OCC#N
Rotational constants A, B, C (GHz): 3.26955, 0.9137, 0.85157
Dipole moment mu (Debye): 3.1571
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1378.1028
Zero-point vibrational energy (Hartree): 0.121718
Internal energy at 0 K (Hartree): -475.060064
Internal energy at 298.15 K (Hartree): -475.05029
Enthalpy at 298.15 K (Hartree): -475.049346
Free energy at 298.15 K (Hartree): -475.096443
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1598.0740327551
Atomization energy at 298.15 K (kcal/mol): -1606.160741238
Atomization enthalpy at 298.15 K (kcal/mol): -1615.050661241
Atomization free energy at 298.15 K (kcal/mol): -1490.8835728841