Molecule SMILES: OC12C3CN(C13)C2=N
Rotational constants A, B, C (GHz): 3.04781, 2.82366, 1.78868
Dipole moment mu (Debye): 1.863
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 731.0969
Zero-point vibrational energy (Hartree): 0.107895
Internal energy at 0 K (Hartree): -378.638018
Internal energy at 298.15 K (Hartree): -378.631679
Enthalpy at 298.15 K (Hartree): -378.630735
Free energy at 298.15 K (Hartree): -378.66819
Heat capacity at 298.15 K (cal/mol K): 25.048
Atomization energy at 0 K (kcal/mol): -1361.831954471
Atomization energy at 298.15 K (kcal/mol): -1370.2970508811
Atomization enthalpy at 298.15 K (kcal/mol): -1378.001606383
Atomization free energy at 298.15 K (kcal/mol): -1266.763085953