Molecule SMILES: C1OC1C1=CN=CN=C1
Rotational constants A, B, C (GHz): 4.59714, 1.14521, 0.97593
Dipole moment mu (Debye): 2.6135
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1158.1616
Zero-point vibrational energy (Hartree): 0.115124
Internal energy at 0 K (Hartree): -416.830939
Internal energy at 298.15 K (Hartree): -416.823931
Enthalpy at 298.15 K (Hartree): -416.822987
Free energy at 298.15 K (Hartree): -416.863069
Heat capacity at 298.15 K (cal/mol K): 25.906
Atomization energy at 0 K (kcal/mol): -1579.043567312
Atomization energy at 298.15 K (kcal/mol): -1587.9780404541
Atomization enthalpy at 298.15 K (kcal/mol): -1596.274964452
Atomization free energy at 298.15 K (kcal/mol): -1476.0762430111