Molecule SMILES: CNC(COC=O)C#N
Rotational constants A, B, C (GHz): 2.11389, 1.13631, 0.85476
Dipole moment mu (Debye): 5.5214
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1370.6127
Zero-point vibrational energy (Hartree): 0.134187
Internal energy at 0 K (Hartree): -455.156672
Internal energy at 298.15 K (Hartree): -455.146713
Enthalpy at 298.15 K (Hartree): -455.145769
Free energy at 298.15 K (Hartree): -455.193026
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1646.4254837321
Atomization energy at 298.15 K (kcal/mol): -1655.284655794
Atomization enthalpy at 298.15 K (kcal/mol): -1664.767571802
Atomization free energy at 298.15 K (kcal/mol): -1532.481772003