Molecule SMILES: OCC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 2.87618, 1.39192, 0.94347
Dipole moment mu (Debye): 3.2117
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1167.3089
Zero-point vibrational energy (Hartree): 0.113764
Internal energy at 0 K (Hartree): -453.97132
Internal energy at 298.15 K (Hartree): -453.963509
Enthalpy at 298.15 K (Hartree): -453.962565
Free energy at 298.15 K (Hartree): -454.004102
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1530.458055478
Atomization energy at 298.15 K (kcal/mol): -1538.888011384
Atomization enthalpy at 298.15 K (kcal/mol): -1547.184935382
Atomization free energy at 298.15 K (kcal/mol): -1427.643843373