Molecule SMILES: CN1C2C(O)C1C2C#N
Rotational constants A, B, C (GHz): 3.45472, 1.26207, 1.03912
Dipole moment mu (Debye): 1.8402
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1133.5013
Zero-point vibrational energy (Hartree): 0.135833
Internal energy at 0 K (Hartree): -417.934593
Internal energy at 298.15 K (Hartree): -417.926548
Enthalpy at 298.15 K (Hartree): -417.925604
Free energy at 298.15 K (Hartree): -417.966988
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1643.744765284
Atomization energy at 298.15 K (kcal/mol): -1653.805617081
Atomization enthalpy at 298.15 K (kcal/mol): -1663.288533089
Atomization free energy at 298.15 K (kcal/mol): -1527.572769096