Molecule SMILES: C1C2OC3=CNC=C3C12
Rotational constants A, B, C (GHz): 4.08759, 1.57804, 1.23909
Dipole moment mu (Debye): 1.9145
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 973.9429
Zero-point vibrational energy (Hartree): 0.127583
Internal energy at 0 K (Hartree): -400.754818
Internal energy at 298.15 K (Hartree): -400.748291
Enthalpy at 298.15 K (Hartree): -400.747347
Free energy at 298.15 K (Hartree): -400.785383
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1679.8811260671
Atomization energy at 298.15 K (kcal/mol): -1690.006611291
Atomization enthalpy at 298.15 K (kcal/mol): -1698.896531294
Atomization free energy at 298.15 K (kcal/mol): -1569.554376214