Molecule SMILES: C(=O)C(C=O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.74522, 1.4394, 1.43903
Dipole moment mu (Debye): 0.4838
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1033.9171
Zero-point vibrational energy (Hartree): 0.072424
Internal energy at 0 K (Hartree): -472.634269
Internal energy at 298.15 K (Hartree): -472.624887
Enthalpy at 298.15 K (Hartree): -472.623943
Free energy at 298.15 K (Hartree): -472.669699
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1331.5690779281
Atomization energy at 298.15 K (kcal/mol): -1336.347558963
Atomization enthalpy at 298.15 K (kcal/mol): -1342.8654949461
Atomization free energy at 298.15 K (kcal/mol): -1250.52503556