Molecule SMILES: COC(=NCCO)C#N
Rotational constants A, B, C (GHz): 2.11068, 1.09432, 0.7448
Dipole moment mu (Debye): 2.6166
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1472.2671
Zero-point vibrational energy (Hartree): 0.134304
Internal energy at 0 K (Hartree): -455.143401
Internal energy at 298.15 K (Hartree): -455.133465
Enthalpy at 298.15 K (Hartree): -455.132521
Free energy at 298.15 K (Hartree): -455.179397
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1638.097811793
Atomization energy at 298.15 K (kcal/mol): -1646.9714165621
Atomization enthalpy at 298.15 K (kcal/mol): -1656.45433257
Atomization free energy at 298.15 K (kcal/mol): -1523.929451842