Molecule SMILES: COC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 2.97819, 1.44361, 0.97831
Dipole moment mu (Debye): 2.8428
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1145.5898
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -453.977558
Internal energy at 298.15 K (Hartree): -453.969798
Enthalpy at 298.15 K (Hartree): -453.968853
Free energy at 298.15 K (Hartree): -454.010163
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1534.37245662
Atomization energy at 298.15 K (kcal/mol): -1542.834415485
Atomization enthalpy at 298.15 K (kcal/mol): -1551.130711974
Atomization free energy at 298.15 K (kcal/mol): -1431.447175422