Molecule SMILES: OC12C3CC1NC2=NC3
Rotational constants A, B, C (GHz): 2.30158, 2.07208, 1.85865
Dipole moment mu (Debye): 2.5504
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 865.0579
Zero-point vibrational energy (Hartree): 0.137232
Internal energy at 0 K (Hartree): -417.923247
Internal energy at 298.15 K (Hartree): -417.916245
Enthalpy at 298.15 K (Hartree): -417.915301
Free energy at 298.15 K (Hartree): -417.954109
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1636.62504817
Atomization energy at 298.15 K (kcal/mol): -1647.340391854
Atomization enthalpy at 298.15 K (kcal/mol): -1656.823307862
Atomization free energy at 298.15 K (kcal/mol): -1519.4910806851