Molecule SMILES: C1COC(=N1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.43714, 1.24556, 0.92484
Dipole moment mu (Debye): 4.8241
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.1194
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1167.9283
Zero-point vibrational energy (Hartree): 0.089305
Internal energy at 0 K (Hartree): -452.763326
Internal energy at 298.15 K (Hartree): -452.755329
Enthalpy at 298.15 K (Hartree): -452.754385
Free energy at 298.15 K (Hartree): -452.797288
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1400.282568446
Atomization energy at 298.15 K (kcal/mol): -1406.8187021901
Atomization enthalpy at 298.15 K (kcal/mol): -1413.929634178
Atomization free energy at 298.15 K (kcal/mol): -1311.579778733