Molecule SMILES: OCC1=NON=NC1=N
Rotational constants A, B, C (GHz): 2.77699, 1.51001, 0.98495
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.1034
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1090.1782
Zero-point vibrational energy (Hartree): 0.086938
Internal energy at 0 K (Hartree): -485.957544
Internal energy at 298.15 K (Hartree): -485.9494
Enthalpy at 298.15 K (Hartree): -485.948456
Free energy at 298.15 K (Hartree): -485.991071
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1224.605148806
Atomization energy at 298.15 K (kcal/mol): -1231.047783709
Atomization enthalpy at 298.15 K (kcal/mol): -1238.1587156971
Atomization free energy at 298.15 K (kcal/mol): -1135.01317884