Molecule SMILES: CNC(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 1.94182, 1.2058, 1.02574
Dipole moment mu (Debye): 4.1279
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1267.031
Zero-point vibrational energy (Hartree): 0.133688
Internal energy at 0 K (Hartree): -455.139063
Internal energy at 298.15 K (Hartree): -455.128742
Enthalpy at 298.15 K (Hartree): -455.127798
Free energy at 298.15 K (Hartree): -455.175599
Heat capacity at 298.15 K (cal/mol K): 34.957
Atomization energy at 0 K (kcal/mol): -1635.3756777511
Atomization energy at 298.15 K (kcal/mol): -1644.007691555
Atomization enthalpy at 298.15 K (kcal/mol): -1653.490607563
Atomization free energy at 298.15 K (kcal/mol): -1521.54617266