Molecule SMILES: CNC1=CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.45967, 1.09644, 0.84134
Dipole moment mu (Debye): 8.4166
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1310.5533
Zero-point vibrational energy (Hartree): 0.123956
Internal energy at 0 K (Hartree): -437.937985
Internal energy at 298.15 K (Hartree): -437.929223
Enthalpy at 298.15 K (Hartree): -437.928279
Free energy at 298.15 K (Hartree): -437.971924
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1658.1442143071
Atomization energy at 298.15 K (kcal/mol): -1666.866589407
Atomization enthalpy at 298.15 K (kcal/mol): -1675.75650941
Atomization free energy at 298.15 K (kcal/mol): -1549.678656148