Molecule SMILES: NC1C=C(NC1=O)C#N
Rotational constants A, B, C (GHz): 3.6092, 1.12217, 0.8878
Dipole moment mu (Debye): 1.3995
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1217.2516
Zero-point vibrational energy (Hartree): 0.102204
Internal energy at 0 K (Hartree): -432.912125
Internal energy at 298.15 K (Hartree): -432.904009
Enthalpy at 298.15 K (Hartree): -432.903065
Free energy at 298.15 K (Hartree): -432.945036
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1481.384341642
Atomization energy at 298.15 K (kcal/mol): -1488.734354559
Atomization enthalpy at 298.15 K (kcal/mol): -1496.4382825521
Atomization free energy at 298.15 K (kcal/mol): -1385.284475837