Molecule SMILES: CC12NC1C(O)C2C#N
Rotational constants A, B, C (GHz): 2.15318, 1.73356, 1.17583
Dipole moment mu (Debye): 5.9463
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1074.6714
Zero-point vibrational energy (Hartree): 0.136057
Internal energy at 0 K (Hartree): -417.98046
Internal energy at 298.15 K (Hartree): -417.972041
Enthalpy at 298.15 K (Hartree): -417.971096
Free energy at 298.15 K (Hartree): -418.013407
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1672.526720587
Atomization energy at 298.15 K (kcal/mol): -1682.352884018
Atomization enthalpy at 298.15 K (kcal/mol): -1691.835172517
Atomization free energy at 298.15 K (kcal/mol): -1556.701109367