Molecule SMILES: O=CC12CNC1C(=O)N2
Rotational constants A, B, C (GHz): 3.26758, 1.34139, 1.10128
Dipole moment mu (Debye): 1.7031
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1065.1989
Zero-point vibrational energy (Hartree): 0.112665
Internal energy at 0 K (Hartree): -453.933647
Internal energy at 298.15 K (Hartree): -453.925923
Enthalpy at 298.15 K (Hartree): -453.924979
Free energy at 298.15 K (Hartree): -453.966122
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1506.8179089211
Atomization energy at 298.15 K (kcal/mol): -1515.30245811
Atomization enthalpy at 298.15 K (kcal/mol): -1523.599382108
Atomization free energy at 298.15 K (kcal/mol): -1403.811051553