Molecule SMILES: C1C2OC3=NCCC3C12
Rotational constants A, B, C (GHz): 3.49317, 1.63008, 1.30112
Dipole moment mu (Debye): 3.6081
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 989.1519
Zero-point vibrational energy (Hartree): 0.151188
Internal energy at 0 K (Hartree): -401.952852
Internal energy at 298.15 K (Hartree): -401.946251
Enthalpy at 298.15 K (Hartree): -401.945307
Free energy at 298.15 K (Hartree): -401.983688
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1803.806623459
Atomization energy at 298.15 K (kcal/mol): -1815.662778505
Atomization enthalpy at 298.15 K (kcal/mol): -1825.738690518
Atomization free energy at 298.15 K (kcal/mol): -1680.278966773