Molecule SMILES: OCC1OC11CNC1=N
Rotational constants A, B, C (GHz): 3.73332, 0.99139, 0.87686
Dipole moment mu (Debye): 4.0204
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1320.4142
Zero-point vibrational energy (Hartree): 0.135292
Internal energy at 0 K (Hartree): -455.100163
Internal energy at 298.15 K (Hartree): -455.09139
Enthalpy at 298.15 K (Hartree): -455.090446
Free energy at 298.15 K (Hartree): -455.134064
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1610.9655776511
Atomization energy at 298.15 K (kcal/mol): -1620.568975387
Atomization enthalpy at 298.15 K (kcal/mol): -1630.051891395
Atomization free energy at 298.15 K (kcal/mol): -1495.482586345