Molecule SMILES: CC12NC3C1NC2C3=O
Rotational constants A, B, C (GHz): 3.03815, 1.67886, 1.5
Dipole moment mu (Debye): 4.8321
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 935.4499
Zero-point vibrational energy (Hartree): 0.137482
Internal energy at 0 K (Hartree): -417.947265
Internal energy at 298.15 K (Hartree): -417.940206
Enthalpy at 298.15 K (Hartree): -417.939262
Free energy at 298.15 K (Hartree): -417.978373
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1651.696559332
Atomization energy at 298.15 K (kcal/mol): -1662.376135003
Atomization enthalpy at 298.15 K (kcal/mol): -1671.859051011
Atomization free energy at 298.15 K (kcal/mol): -1534.716959061