Molecule SMILES: CC12NC1C1NC(=O)C21
Rotational constants A, B, C (GHz): 3.03378, 1.55364, 1.31074
Dipole moment mu (Debye): 4.8712
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1006.6544
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -417.971808
Internal energy at 298.15 K (Hartree): -417.964304
Enthalpy at 298.15 K (Hartree): -417.96336
Free energy at 298.15 K (Hartree): -418.003502
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1667.097512719
Atomization energy at 298.15 K (kcal/mol): -1677.4978468851
Atomization enthalpy at 298.15 K (kcal/mol): -1686.980762893
Atomization free energy at 298.15 K (kcal/mol): -1550.4856327221