Molecule SMILES: CC12NC1C(O)C21CN1
Rotational constants A, B, C (GHz): 2.12196, 1.91279, 1.22687
Dipole moment mu (Debye): 3.887
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1063.2918
Zero-point vibrational energy (Hartree): 0.159331
Internal energy at 0 K (Hartree): -419.131371
Internal energy at 298.15 K (Hartree): -419.122889
Enthalpy at 298.15 K (Hartree): -419.121944
Free energy at 298.15 K (Hartree): -419.164054
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1766.882111372
Atomization energy at 298.15 K (kcal/mol): -1778.445847224
Atomization enthalpy at 298.15 K (kcal/mol): -1789.114127733
Atomization free energy at 298.15 K (kcal/mol): -1637.519876004