Molecule SMILES: CC1CC2=NC(O)=CN12
Rotational constants A, B, C (GHz): 4.75766, 1.12668, 0.94896
Dipole moment mu (Debye): 3.2074
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1220.1358
Zero-point vibrational energy (Hartree): 0.137321
Internal energy at 0 K (Hartree): -418.019301
Internal energy at 298.15 K (Hartree): -418.011421
Enthalpy at 298.15 K (Hartree): -418.010476
Free energy at 298.15 K (Hartree): -418.051709
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1696.899797656
Atomization energy at 298.15 K (kcal/mol): -1707.064188438
Atomization enthalpy at 298.15 K (kcal/mol): -1716.546476937
Atomization free energy at 298.15 K (kcal/mol): -1580.7359590851