Molecule SMILES: CC12NC1C(=O)C21CN1
Rotational constants A, B, C (GHz): 2.18981, 1.8782, 1.25878
Dipole moment mu (Debye): 5.093
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1030.2076
Zero-point vibrational energy (Hartree): 0.135283
Internal energy at 0 K (Hartree): -417.943
Internal energy at 298.15 K (Hartree): -417.934794
Enthalpy at 298.15 K (Hartree): -417.93385
Free energy at 298.15 K (Hartree): -417.975612
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1649.020233447
Atomization energy at 298.15 K (kcal/mol): -1658.9800562951
Atomization enthalpy at 298.15 K (kcal/mol): -1668.462972303
Atomization free energy at 298.15 K (kcal/mol): -1532.984406712