Molecule SMILES: C1C(CN1C(=O)C#N)O
Rotational constants A, B, C (GHz): 3.50525, 1.01271, 0.82049
Dipole moment mu (Debye): 6.1432
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1317.4085
Zero-point vibrational energy (Hartree): 0.111791
Internal energy at 0 K (Hartree): -453.953349
Internal energy at 298.15 K (Hartree): -453.944426
Enthalpy at 298.15 K (Hartree): -453.943481
Free energy at 298.15 K (Hartree): -453.98843
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1519.1810912391
Atomization energy at 298.15 K (kcal/mol): -1526.913257137
Atomization enthalpy at 298.15 K (kcal/mol): -1535.209553626
Atomization free energy at 298.15 K (kcal/mol): -1417.809522325