Molecule SMILES: OCC(O)C1=CNC=N1
Rotational constants A, B, C (GHz): 4.16971, 0.95628, 0.87968
Dipole moment mu (Debye): 5.7289
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1314.4595
Zero-point vibrational energy (Hartree): 0.137871
Internal energy at 0 K (Hartree): -455.175452
Internal energy at 298.15 K (Hartree): -455.167094
Enthalpy at 298.15 K (Hartree): -455.16615
Free energy at 298.15 K (Hartree): -455.209262
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1658.2101027521
Atomization energy at 298.15 K (kcal/mol): -1668.073916723
Atomization enthalpy at 298.15 K (kcal/mol): -1677.556832731
Atomization free energy at 298.15 K (kcal/mol): -1542.670008127