Molecule SMILES: OC1C2C3NC2C(=O)C13
Rotational constants A, B, C (GHz): 2.89546, 1.76424, 1.35602
Dipole moment mu (Debye): 2.906
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 935.6401
Zero-point vibrational energy (Hartree): 0.126096
Internal energy at 0 K (Hartree): -437.831933
Internal energy at 298.15 K (Hartree): -437.825178
Enthalpy at 298.15 K (Hartree): -437.824234
Free energy at 298.15 K (Hartree): -437.862898
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1591.595629839
Atomization energy at 298.15 K (kcal/mol): -1601.5774155021
Atomization enthalpy at 298.15 K (kcal/mol): -1610.467335505
Atomization free energy at 298.15 K (kcal/mol): -1481.263859914