Molecule SMILES: CC1(OC(=N)C1N)C#N
Rotational constants A, B, C (GHz): 2.51636, 1.32268, 1.16034
Dipole moment mu (Debye): 3.3547
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1117.9413
Zero-point vibrational energy (Hartree): 0.123262
Internal energy at 0 K (Hartree): -434.072163
Internal energy at 298.15 K (Hartree): -434.062883
Enthalpy at 298.15 K (Hartree): -434.061939
Free energy at 298.15 K (Hartree): -434.106591
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1581.46700707
Atomization energy at 298.15 K (kcal/mol): -1589.8637049991
Atomization enthalpy at 298.15 K (kcal/mol): -1598.753625002
Atomization free energy at 298.15 K (kcal/mol): -1472.948110646