Molecule SMILES: C(CO)NC(=O)CC#N
Rotational constants A, B, C (GHz): 2.06727, 1.10153, 0.74269
Dipole moment mu (Debye): 2.3704
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1467.01
Zero-point vibrational energy (Hartree): 0.134885
Internal energy at 0 K (Hartree): -455.186919
Internal energy at 298.15 K (Hartree): -455.176936
Enthalpy at 298.15 K (Hartree): -455.175991
Free energy at 298.15 K (Hartree): -455.223911
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1665.405748455
Atomization energy at 298.15 K (kcal/mol): -1674.2498603011
Atomization enthalpy at 298.15 K (kcal/mol): -1683.7321488
Atomization free energy at 298.15 K (kcal/mol): -1551.862387468