Molecule SMILES: COCC1C(C#N)N1C
Rotational constants A, B, C (GHz): 2.31924, 1.10936, 0.90677
Dipole moment mu (Debye): 3.0064
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1371.1698
Zero-point vibrational energy (Hartree): 0.157439
Internal energy at 0 K (Hartree): -419.169622
Internal energy at 298.15 K (Hartree): -419.159613
Enthalpy at 298.15 K (Hartree): -419.158669
Free energy at 298.15 K (Hartree): -419.205464
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -1790.8849581311
Atomization energy at 298.15 K (kcal/mol): -1801.49048774
Atomization enthalpy at 298.15 K (kcal/mol): -1812.159395758
Atomization free energy at 298.15 K (kcal/mol): -1663.5050236941