Molecule SMILES: CN1C2C(O)C2C1C#N
Rotational constants A, B, C (GHz): 2.26485, 1.6689, 1.4446
Dipole moment mu (Debye): 4.6879
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 994.463
Zero-point vibrational energy (Hartree): 0.135492
Internal energy at 0 K (Hartree): -417.955757
Internal energy at 298.15 K (Hartree): -417.947253
Enthalpy at 298.15 K (Hartree): -417.946309
Free energy at 298.15 K (Hartree): -417.988615
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1657.02536576
Atomization energy at 298.15 K (kcal/mol): -1666.798190926
Atomization enthalpy at 298.15 K (kcal/mol): -1676.281106934
Atomization free energy at 298.15 K (kcal/mol): -1541.143906239