Molecule SMILES: C1C2COC3=CN=C1N23
Rotational constants A, B, C (GHz): 2.89583, 2.46004, 1.54775
Dipole moment mu (Debye): 3.5414
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 818.8627
Zero-point vibrational energy (Hartree): 0.115703
Internal energy at 0 K (Hartree): -416.73655
Internal energy at 298.15 K (Hartree): -416.730595
Enthalpy at 298.15 K (Hartree): -416.729651
Free energy at 298.15 K (Hartree): -416.766663
Heat capacity at 298.15 K (cal/mol K): 24.325
Atomization energy at 0 K (kcal/mol): -1519.8136203111
Atomization energy at 298.15 K (kcal/mol): -1529.40886043
Atomization enthalpy at 298.15 K (kcal/mol): -1537.705784428
Atomization free energy at 298.15 K (kcal/mol): -1415.580610357