Molecule SMILES: OCC1=NC(=N)C=CN1
Rotational constants A, B, C (GHz): 2.81624, 1.39135, 0.93671
Dipole moment mu (Debye): 5.6701
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1186.8304
Zero-point vibrational energy (Hartree): 0.12654
Internal energy at 0 K (Hartree): -434.103055
Internal energy at 298.15 K (Hartree): -434.095083
Enthalpy at 298.15 K (Hartree): -434.094139
Free energy at 298.15 K (Hartree): -434.135932
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1600.852015098
Atomization energy at 298.15 K (kcal/mol): -1610.069494799
Atomization enthalpy at 298.15 K (kcal/mol): -1618.959414802
Atomization free energy at 298.15 K (kcal/mol): -1491.3598522151