Molecule SMILES: Cc1c(ocnc1=O)N
Rotational constants A, B, C (GHz): 2.38087, 1.88653, 1.06025
Dipole moment mu (Debye): 6.5127
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1058.6771
Zero-point vibrational energy (Hartree): 0.113122
Internal energy at 0 K (Hartree): -454.00513
Internal energy at 298.15 K (Hartree): -453.996897
Enthalpy at 298.15 K (Hartree): -453.995953
Free energy at 298.15 K (Hartree): -454.038057
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1551.6741347681
Atomization energy at 298.15 K (kcal/mol): -1559.839281876
Atomization enthalpy at 298.15 K (kcal/mol): -1568.136205874
Atomization free energy at 298.15 K (kcal/mol): -1448.950911468