Molecule SMILES: CC12CN1C(=N)C(=O)C2
Rotational constants A, B, C (GHz): 2.88899, 1.51997, 1.15501
Dipole moment mu (Debye): 3.9373
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1074.4344
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -418.015155
Internal energy at 298.15 K (Hartree): -418.007181
Enthalpy at 298.15 K (Hartree): -418.006236
Free energy at 298.15 K (Hartree): -418.047601
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1694.298145342
Atomization energy at 298.15 K (kcal/mol): -1704.403550278
Atomization enthalpy at 298.15 K (kcal/mol): -1713.885838777
Atomization free energy at 298.15 K (kcal/mol): -1578.158152113