Molecule SMILES: O=CC1CC2=NC=CN12
Rotational constants A, B, C (GHz): 3.55685, 1.4153, 1.12863
Dipole moment mu (Debye): 3.8414
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1043.6768
Zero-point vibrational energy (Hartree): 0.113789
Internal energy at 0 K (Hartree): -416.810249
Internal energy at 298.15 K (Hartree): -416.802899
Enthalpy at 298.15 K (Hartree): -416.801955
Free energy at 298.15 K (Hartree): -416.843222
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1566.060406102
Atomization energy at 298.15 K (kcal/mol): -1574.780271166
Atomization enthalpy at 298.15 K (kcal/mol): -1583.077195164
Atomization free energy at 298.15 K (kcal/mol): -1463.622071888