Molecule SMILES: OCC1=CON=NC1=N
Rotational constants A, B, C (GHz): 2.70948, 1.48376, 0.96446
Dipole moment mu (Debye): 2.6195
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1122.7956
Zero-point vibrational energy (Hartree): 0.099452
Internal energy at 0 K (Hartree): -469.947551
Internal energy at 298.15 K (Hartree): -469.939286
Enthalpy at 298.15 K (Hartree): -469.938342
Free energy at 298.15 K (Hartree): -469.98091
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1366.938622713
Atomization energy at 298.15 K (kcal/mol): -1374.19450928
Atomization enthalpy at 298.15 K (kcal/mol): -1381.898437273
Atomization free energy at 298.15 K (kcal/mol): -1270.8638572681