Molecule SMILES: CC12CN=C(N)C1O2
Rotational constants A, B, C (GHz): 4.41099, 1.73052, 1.44995
Dipole moment mu (Debye): 1.9449
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 887.0132
Zero-point vibrational energy (Hartree): 0.131287
Internal energy at 0 K (Hartree): -379.923347
Internal energy at 298.15 K (Hartree): -379.916045
Enthalpy at 298.15 K (Hartree): -379.915101
Free energy at 298.15 K (Hartree): -379.954388
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1540.535850018
Atomization energy at 298.15 K (kcal/mol): -1550.173760749
Atomization enthalpy at 298.15 K (kcal/mol): -1559.064308261
Atomization free energy at 298.15 K (kcal/mol): -1432.641325049