Molecule SMILES: COC1=NCC(N1)C#N
Rotational constants A, B, C (GHz): 3.63393, 1.04202, 0.95964
Dipole moment mu (Debye): 2.9602
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1252.1165
Zero-point vibrational energy (Hartree): 0.125888
Internal energy at 0 K (Hartree): -434.090343
Internal energy at 298.15 K (Hartree): -434.081874
Enthalpy at 298.15 K (Hartree): -434.08093
Free energy at 298.15 K (Hartree): -434.124049
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1592.8751206901
Atomization energy at 298.15 K (kcal/mol): -1601.780728418
Atomization enthalpy at 298.15 K (kcal/mol): -1610.670648421
Atomization free energy at 298.15 K (kcal/mol): -1483.9031627681