Molecule SMILES: CC1OC1(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.20926, 1.54941, 1.07341
Dipole moment mu (Debye): 5.617
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1139.5006
Zero-point vibrational energy (Hartree): 0.122968
Internal energy at 0 K (Hartree): -434.066637
Internal energy at 298.15 K (Hartree): -434.057493
Enthalpy at 298.15 K (Hartree): -434.056548
Free energy at 298.15 K (Hartree): -434.100465
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1577.9993923361
Atomization energy at 298.15 K (kcal/mol): -1586.481431489
Atomization enthalpy at 298.15 K (kcal/mol): -1595.370723983
Atomization free energy at 298.15 K (kcal/mol): -1469.1039905121