Molecule SMILES: OC12C=CN3C=NC1C23
Rotational constants A, B, C (GHz): 3.24553, 2.00435, 1.56566
Dipole moment mu (Debye): 1.621
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 836.3673
Zero-point vibrational energy (Hartree): 0.114064
Internal energy at 0 K (Hartree): -416.76399
Internal energy at 298.15 K (Hartree): -416.757555
Enthalpy at 298.15 K (Hartree): -416.756611
Free energy at 298.15 K (Hartree): -416.794286
Heat capacity at 298.15 K (cal/mol K): 26.737
Atomization energy at 0 K (kcal/mol): -1537.032467271
Atomization energy at 298.15 K (kcal/mol): -1546.32650307
Atomization enthalpy at 298.15 K (kcal/mol): -1554.623427068
Atomization free energy at 298.15 K (kcal/mol): -1432.914291464