Molecule SMILES: OC1(C#N)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.48225, 1.815, 1.1995
Dipole moment mu (Debye): 4.8375
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 964.9498
Zero-point vibrational energy (Hartree): 0.088703
Internal energy at 0 K (Hartree): -452.682927
Internal energy at 298.15 K (Hartree): -452.675605
Enthalpy at 298.15 K (Hartree): -452.674661
Free energy at 298.15 K (Hartree): -452.714707
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1349.831472355
Atomization energy at 298.15 K (kcal/mol): -1356.791174674
Atomization enthalpy at 298.15 K (kcal/mol): -1363.902106662
Atomization free energy at 298.15 K (kcal/mol): -1259.759458004