Molecule SMILES: COC12C(N)C1NC2=N
Rotational constants A, B, C (GHz): 2.08571, 1.62782, 1.26215
Dipole moment mu (Debye): 1.7824
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1090.5848
Zero-point vibrational energy (Hartree): 0.147361
Internal energy at 0 K (Hartree): -435.20219
Internal energy at 298.15 K (Hartree): -435.193038
Enthalpy at 298.15 K (Hartree): -435.192093
Free energy at 298.15 K (Hartree): -435.236206
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -1662.717499899
Atomization energy at 298.15 K (kcal/mol): -1672.9716244681
Atomization enthalpy at 298.15 K (kcal/mol): -1683.046908972
Atomization free energy at 298.15 K (kcal/mol): -1540.569107995