Molecule SMILES: N=C1OC2C(OC12)C#N
Rotational constants A, B, C (GHz): 5.83502, 1.05714, 0.9698
Dipole moment mu (Debye): 2.6262
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1134.8101
Zero-point vibrational energy (Hartree): 0.089493
Internal energy at 0 K (Hartree): -452.710191
Internal energy at 298.15 K (Hartree): -452.703036
Enthalpy at 298.15 K (Hartree): -452.702092
Free energy at 298.15 K (Hartree): -452.742303
Heat capacity at 298.15 K (cal/mol K): 26.11
Atomization energy at 0 K (kcal/mol): -1366.9398777311
Atomization energy at 298.15 K (kcal/mol): -1374.0043740531
Atomization enthalpy at 298.15 K (kcal/mol): -1381.115306041
Atomization free energy at 298.15 K (kcal/mol): -1277.076196368