Molecule SMILES: CC1=NC(=CO1)C1CN1
Rotational constants A, B, C (GHz): 4.10576, 1.07605, 0.91319
Dipole moment mu (Debye): 2.3782
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1279.74
Zero-point vibrational energy (Hartree): 0.137424
Internal energy at 0 K (Hartree): -418.023683
Internal energy at 298.15 K (Hartree): -418.015573
Enthalpy at 298.15 K (Hartree): -418.014629
Free energy at 298.15 K (Hartree): -418.057034
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1699.649542094
Atomization energy at 298.15 K (kcal/mol): -1709.6696058061
Atomization enthalpy at 298.15 K (kcal/mol): -1719.152521814
Atomization free energy at 298.15 K (kcal/mol): -1584.07744451