Molecule SMILES: CC12CN3C1C(O2)C3=N
Rotational constants A, B, C (GHz): 3.88001, 1.52743, 1.35761
Dipole moment mu (Debye): 3.1853
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 972.6288
Zero-point vibrational energy (Hartree): 0.136551
Internal energy at 0 K (Hartree): -417.941681
Internal energy at 298.15 K (Hartree): -417.934473
Enthalpy at 298.15 K (Hartree): -417.933529
Free energy at 298.15 K (Hartree): -417.973012
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1648.1925490761
Atomization energy at 298.15 K (kcal/mol): -1658.7786259061
Atomization enthalpy at 298.15 K (kcal/mol): -1668.261541914
Atomization free energy at 298.15 K (kcal/mol): -1531.352883312