Molecule SMILES: CC(CO)(NC=O)C#N
Rotational constants A, B, C (GHz): 2.55847, 1.21967, 1.04681
Dipole moment mu (Debye): 4.82
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1189.7763
Zero-point vibrational energy (Hartree): 0.133928
Internal energy at 0 K (Hartree): -455.172815
Internal energy at 298.15 K (Hartree): -455.162871
Enthalpy at 298.15 K (Hartree): -455.161927
Free energy at 298.15 K (Hartree): -455.20776
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -1656.5553615191
Atomization energy at 298.15 K (kcal/mol): -1665.4239462161
Atomization enthalpy at 298.15 K (kcal/mol): -1674.9068622241
Atomization free energy at 298.15 K (kcal/mol): -1541.7274896091