Molecule SMILES: CN(C)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.08855, 1.14343, 0.89824
Dipole moment mu (Debye): 5.7821
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1262.9872
Zero-point vibrational energy (Hartree): 0.110124
Internal energy at 0 K (Hartree): -453.976578
Internal energy at 298.15 K (Hartree): -453.966631
Enthalpy at 298.15 K (Hartree): -453.965686
Free energy at 298.15 K (Hartree): -454.01283
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1533.7574978001
Atomization energy at 298.15 K (kcal/mol): -1540.847094482
Atomization enthalpy at 298.15 K (kcal/mol): -1549.143390971
Atomization free energy at 298.15 K (kcal/mol): -1433.120741925