Molecule SMILES: O=C1OCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.45462, 1.75694, 1.51622
Dipole moment mu (Debye): 5.8546
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 899.3454
Zero-point vibrational energy (Hartree): 0.090474
Internal energy at 0 K (Hartree): -452.761691
Internal energy at 298.15 K (Hartree): -452.754648
Enthalpy at 298.15 K (Hartree): -452.753704
Free energy at 298.15 K (Hartree): -452.793618
Heat capacity at 298.15 K (cal/mol K): 25.598
Atomization energy at 0 K (kcal/mol): -1399.2565912311
Atomization energy at 298.15 K (kcal/mol): -1406.391368561
Atomization enthalpy at 298.15 K (kcal/mol): -1413.5023005491
Atomization free energy at 298.15 K (kcal/mol): -1309.276820703