Molecule SMILES: COC(=N)C(CO)C#N
Rotational constants A, B, C (GHz): 2.53094, 1.10391, 0.81451
Dipole moment mu (Debye): 2.7618
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1379.8813
Zero-point vibrational energy (Hartree): 0.134597
Internal energy at 0 K (Hartree): -455.154605
Internal energy at 298.15 K (Hartree): -455.144637
Enthalpy at 298.15 K (Hartree): -455.143693
Free energy at 298.15 K (Hartree): -455.190387
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1645.1284226291
Atomization energy at 298.15 K (kcal/mol): -1653.9819471101
Atomization enthalpy at 298.15 K (kcal/mol): -1663.464863118
Atomization free energy at 298.15 K (kcal/mol): -1530.825775752