Molecule SMILES: C1CNC(=O)C=CN1
Rotational constants A, B, C (GHz): 3.59285, 1.91441, 1.30955
Dipole moment mu (Debye): 5.9222
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 903.7191
Zero-point vibrational energy (Hartree): 0.134049
Internal energy at 0 K (Hartree): -379.961889
Internal energy at 298.15 K (Hartree): -379.954628
Enthalpy at 298.15 K (Hartree): -379.953684
Free energy at 298.15 K (Hartree): -379.993426
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1564.721301896
Atomization energy at 298.15 K (kcal/mol): -1574.3849404961
Atomization enthalpy at 298.15 K (kcal/mol): -1583.275488008
Atomization free energy at 298.15 K (kcal/mol): -1457.138021391