Molecule SMILES: C1C2OCC3=C2N1N=C3
Rotational constants A, B, C (GHz): 3.19348, 2.22642, 1.50756
Dipole moment mu (Debye): 1.737
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 830.4631
Zero-point vibrational energy (Hartree): 0.115725
Internal energy at 0 K (Hartree): -416.720084
Internal energy at 298.15 K (Hartree): -416.714047
Enthalpy at 298.15 K (Hartree): -416.713103
Free energy at 298.15 K (Hartree): -416.750337
Heat capacity at 298.15 K (cal/mol K): 24.301
Atomization energy at 0 K (kcal/mol): -1509.4810571171
Atomization energy at 298.15 K (kcal/mol): -1519.0248414981
Atomization enthalpy at 298.15 K (kcal/mol): -1527.321765496
Atomization free energy at 298.15 K (kcal/mol): -1405.335898423